Details
Stereochemistry | ACHIRAL |
Molecular Formula | C8H10N4O2 |
Molecular Weight | 194.1909 |
Optical Activity | NONE |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Charge | 0 |
SHOW SMILES / InChI
SMILES
Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChI
InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
Molecular Formula | C8H10N4O2 |
Molecular Weight | 194.1909 |
Charge | 0 |
Count |
|
Stereochemistry | ACHIRAL |
Additional Stereochemistry | No |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Optical Activity | NONE |
DescriptionSources: https://ncit.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&code=C328Curator's Comment:: description was created based on several sources, including
http://www.webmd.com/vitamins-supplements/ingredientmono-979-caffeine.aspx?activeingredientid=979
Sources: https://ncit.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&code=C328
Curator's Comment:: description was created based on several sources, including
http://www.webmd.com/vitamins-supplements/ingredientmono-979-caffeine.aspx?activeingredientid=979
Caffeine is a methylxanthine alkaloid found in the seeds, nuts, or leaves of a number of plants native to South America and East Asia that is structurally related to adenosine and acts primarily as an adenosine receptor antagonist with psychotropic and anti-inflammatory activities. Upon ingestion, caffeine binds to adenosine receptors in the central nervous system (CNS), which inhibits adenosine binding. This inhibits the adenosine-mediated downregulation of CNS activity; thus, stimulating the activity of the medullary, vagal, vasomotor, and respiratory centers in the brain. The anti-inflammatory effects of caffeine are due the nonselective competitive inhibition of phosphodiesterases.
Caffeine is used by mouth or rectally in combination with painkillers (such as aspirin and acetaminophen) and a chemical called ergotamine for treating migraineheadaches. It is also used with painkillers for simple headaches and preventing and treating headaches after epidural anesthesia. Caffeine creams are applied to the skin to reduce redness and itching in dermatitis. Healthcare providers sometimes give caffeine intravenously (by IV) for headache after epidural anesthesia, breathing problems in newborns, and to increase urine flow. In foods, caffeine is used as an ingredient in soft drinks, energy drinks, and other beverages.
CNS Activity
Approval Year
Targets
Primary Target | Pharmacology | Condition | Potency |
---|---|---|---|
Target ID: CHEMBL251 Sources: https://www.ncbi.nlm.nih.gov/pubmed/24164628 |
23.4 µM [Ki] | ||
Target ID: CHEMBL255 Sources: https://www.ncbi.nlm.nih.gov/pubmed/24164628 |
20.5 µM [Ki] | ||
Target ID: CHEMBL226 Sources: https://www.ncbi.nlm.nih.gov/pubmed/24164628 |
44.9 µM [Ki] | ||
Target ID: CHEMBL2111322 Sources: https://www.ncbi.nlm.nih.gov/pubmed/2374150 |
70.0 µM [IC50] |
Conditions
Condition | Modality | Targets | Highest Phase | Product |
---|---|---|---|---|
Sources: https://www.drugs.com/pro/cafergot.html |
Primary | CAFERGOT Approved UseErgotamine is an alpha adrenergic blocking agent with a direct stimulating effect on the smooth muscle of peripheral and cranial blood vessels and produces depression of central vasomotor centers. The compound also has the properties of serotonin antagonism. In comparison to hydrogenated ergotamine, the adrenergic blocking actions are less pronounced and vasoconstrictive actions are greater. Caffeine, also a cranial vasoconstrictor, is added to further enhance the vasoconstrictive effect without the necessity of increasing ergotamine dosage. Launch Date-6.6579838E11 |
||
Primary | CAFCIT Approved UseCaffeine Citrate injection USP is indicated for the short-term treatment of apnea of prematurity in infants between 28 and <33 weeks gestational age. Launch Date9.3778562E11 |
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Primary | Unknown Approved UseUnknown |
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Primary | Unknown Approved UseUnknown |
Cmax
Value | Dose | Co-administered | Analyte | Population |
---|---|---|---|---|
3.35 μg/mL EXPERIMENT https://www.ncbi.nlm.nih.gov/pubmed/28561231 |
200 mg single, oral dose: 200 mg route of administration: Oral experiment type: SINGLE co-administered: |
CAFFEINE unknown | Homo sapiens population: UNKNOWN age: UNKNOWN sex: UNKNOWN food status: UNKNOWN |
AUC
Value | Dose | Co-administered | Analyte | Population |
---|---|---|---|---|
65.64 μg × h/mL EXPERIMENT https://www.ncbi.nlm.nih.gov/pubmed/28561231 |
200 mg single, oral dose: 200 mg route of administration: Oral experiment type: SINGLE co-administered: |
CAFFEINE unknown | Homo sapiens population: UNKNOWN age: UNKNOWN sex: UNKNOWN food status: UNKNOWN |
|
43000 nM*h Clinical Trial https://clinicaltrials.gov/ct2/show/NCT01361217 |
100 mg single, oral dose: 100 mg route of administration: oral experiment type: single co-administered: |
CAFFEINE plasma | Homo sapiens population: healthy age: adults sex: food status: |
T1/2
Value | Dose | Co-administered | Analyte | Population |
---|---|---|---|---|
10.19 h EXPERIMENT https://www.ncbi.nlm.nih.gov/pubmed/28561231 |
200 mg single, oral dose: 200 mg route of administration: Oral experiment type: SINGLE co-administered: |
CAFFEINE unknown | Homo sapiens population: UNKNOWN age: UNKNOWN sex: UNKNOWN food status: UNKNOWN |
Doses
Dose | Population | Adverse events |
---|---|---|
12.4 g single, oral Overdose |
unknown, 14 years n = 1 Health Status: unknown Age Group: 14 years Sex: F Population Size: 1 Sources: |
Other AEs: Nausea, Vomiting... |
50 g single, oral Overdose |
unknown, 27 years n = 1 Health Status: unknown Age Group: 27 years Sex: F Population Size: 1 Sources: |
Other AEs: Tachycardia, Seizure... Other AEs: Tachycardia (1 patient) Sources: Seizure (1 patient) |
5000 mg single, oral (total) Overdose |
healthy, 32 years n = 1 Health Status: healthy Age Group: 32 years Sex: F Population Size: 1 Sources: |
Other AEs: Malaise, Anxiety... Other AEs: Malaise (1 patient) Sources: Anxiety (1 patient) Dizziness (1 patient) Nausea (1 patient) |
4000 mg single, oral Overdose |
pregnant, 33 years n = 1 Health Status: pregnant Age Group: 33 years Sex: F Population Size: 1 Sources: |
Other AEs: Nausea, Vomiting... |
1.6 g single, oral Overdose |
healthy, 44 years n = 1 Health Status: healthy Age Group: 44 years Sex: M Population Size: 1 Sources: |
Other AEs: Atrial fibrillation... |
800 mg multiple, oral (total) Highest studied dose |
healthy, adult n = 12 Health Status: healthy Age Group: adult Population Size: 12 Sources: |
|
24 g single, oral Overdose |
unknown, adult n = 1 Health Status: unknown Age Group: adult Sex: M Population Size: 1 Sources: |
Other AEs: Rhabdomyolysis, Acute renal failure... Other AEs: Rhabdomyolysis (1 patient) Sources: Acute renal failure (1 patient) |
AEs
AE | Significance | Dose | Population |
---|---|---|---|
Nausea | 1 patient | 12.4 g single, oral Overdose |
unknown, 14 years n = 1 Health Status: unknown Age Group: 14 years Sex: F Population Size: 1 Sources: |
Vomiting | 1 patient | 12.4 g single, oral Overdose |
unknown, 14 years n = 1 Health Status: unknown Age Group: 14 years Sex: F Population Size: 1 Sources: |
Seizure | 1 patient | 50 g single, oral Overdose |
unknown, 27 years n = 1 Health Status: unknown Age Group: 27 years Sex: F Population Size: 1 Sources: |
Tachycardia | 1 patient | 50 g single, oral Overdose |
unknown, 27 years n = 1 Health Status: unknown Age Group: 27 years Sex: F Population Size: 1 Sources: |
Anxiety | 1 patient | 5000 mg single, oral (total) Overdose |
healthy, 32 years n = 1 Health Status: healthy Age Group: 32 years Sex: F Population Size: 1 Sources: |
Dizziness | 1 patient | 5000 mg single, oral (total) Overdose |
healthy, 32 years n = 1 Health Status: healthy Age Group: 32 years Sex: F Population Size: 1 Sources: |
Malaise | 1 patient | 5000 mg single, oral (total) Overdose |
healthy, 32 years n = 1 Health Status: healthy Age Group: 32 years Sex: F Population Size: 1 Sources: |
Nausea | 1 patient | 5000 mg single, oral (total) Overdose |
healthy, 32 years n = 1 Health Status: healthy Age Group: 32 years Sex: F Population Size: 1 Sources: |
Nausea | 1 patient | 4000 mg single, oral Overdose |
pregnant, 33 years n = 1 Health Status: pregnant Age Group: 33 years Sex: F Population Size: 1 Sources: |
Vomiting | 1 patient | 4000 mg single, oral Overdose |
pregnant, 33 years n = 1 Health Status: pregnant Age Group: 33 years Sex: F Population Size: 1 Sources: |
Atrial fibrillation | 1 patient | 1.6 g single, oral Overdose |
healthy, 44 years n = 1 Health Status: healthy Age Group: 44 years Sex: M Population Size: 1 Sources: |
Acute renal failure | 1 patient | 24 g single, oral Overdose |
unknown, adult n = 1 Health Status: unknown Age Group: adult Sex: M Population Size: 1 Sources: |
Rhabdomyolysis | 1 patient | 24 g single, oral Overdose |
unknown, adult n = 1 Health Status: unknown Age Group: adult Sex: M Population Size: 1 Sources: |
Overview
CYP3A4 | CYP2C9 | CYP2D6 | hERG |
---|---|---|---|
Drug as perpetrator
Target | Modality | Activity | Metabolite | Clinical evidence |
---|---|---|---|---|
no | weak (co-administration study) Comment: When caffeine was coadministered the Cmax of melatonin was increased on average by 137% and AUC by 120% |
|||
Sources: https://pubmed.ncbi.nlm.nih.gov/8723732/ |
yes | |||
yes |
Drug as victim
Target | Modality | Activity | Metabolite | Clinical evidence |
---|---|---|---|---|
Page: 7.0 |
major | likely (co-administration study) Comment: lower doses of caffeine may be needed following coadministration of drugs which are reported to decrease caffeine elimination (e.g., cimetidine and ketoconazole) and higher caffeine doses may be needed following coadministration of drugs that increase caffeine elimination (e.g., phenobarbital and phenytoin) Page: 7.0 |
||
yes | ||||
yes | ||||
yes | ||||
Sources: https://pubmed.ncbi.nlm.nih.gov/8204093/ Page: 9.0 |
yes | |||
yes |
Tox targets
Target | Modality | Activity | Metabolite | Clinical evidence |
---|---|---|---|---|
PubMed
Title | Date | PubMed |
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Methadone, ciprofloxacin, and adverse drug reactions. | 2000 Dec 16 |
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Effect of caffeine on the genotoxic effects of gamma radiation and 4-NQO in diploid yeast. | 2001 |
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Contribution of ryanodine receptor subtype 3 to ca2+ responses in Ca2+-overloaded cultured rat portal vein myocytes. | 2001 Apr 6 |
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An apoplastic Ca2+ sensor regulates internal Ca2+ release in aequorin-transformed tobacco cells. | 2001 Apr 6 |
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Caffeine and intraocular pressure in a Nigerian population. | 2001 Feb |
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Age, fatigue, and excitation-contraction coupling in masseter muscles of rats. | 2001 Feb |
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Caffeine stores and dopamine differentially require Ca(2+) channels in goldfish somatotropes. | 2001 Feb |
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BK channel activation by NS-1619 is partially mediated by intracellular Ca2+ release in smooth muscle cells of porcine coronary artery. | 2001 Feb |
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Calcium homeostasis and cell death in Sol8 dystrophin-deficient cell line in culture. | 2001 Feb |
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Intravenous nicotine and caffeine: subjective and physiological effects in cocaine abusers. | 2001 Feb |
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Selected contribution: effect of the aldehyde acrolein on acetylcholine-induced membrane current in airway smooth muscle cells. | 2001 Feb |
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Regional differences in mechanisms of cerebral circulatory response to neuronal activation. | 2001 Feb |
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Uric acid inhibits liver phosphorylase a activity under simulated in vivo conditions. | 2001 Feb |
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Predetermined recruitment of calcium release sites underlies excitation-contraction coupling in rat atrial myocytes. | 2001 Feb 1 |
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The effects of intracellular pH changes on resting cytosolic calcium in voltage-clamped snail neurones. | 2001 Feb 1 |
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Determination of urinary methylated purine pattern by high-performance liquid chromatography. | 2001 Feb 10 |
|
Evidence for glutamate receptor mediated transmission at mechanoreceptors in the skin. | 2001 Feb 12 |
|
The role of the D(2) dopamine receptor (D(2)R) in A(2A) adenosine receptor (A(2A)R)-mediated behavioral and cellular responses as revealed by A(2A) and D(2) receptor knockout mice. | 2001 Feb 13 |
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Mechanisms of hydrogen peroxide-induced relaxation in rabbit mesenteric small artery. | 2001 Feb 2 |
|
Coordinated control of cell Ca(2+) loading and triggered release from the sarcoplasmic reticulum underlies the rapid inotropic response to increased L-type Ca(2+) current. | 2001 Feb 2 |
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Overexpression of FK506-binding protein FKBP12.6 in cardiomyocytes reduces ryanodine receptor-mediated Ca(2+) leak from the sarcoplasmic reticulum and increases contractility. | 2001 Feb 2 |
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[Cerebral infarction in a patient consuming MaHuang extract and guarana]. | 2001 Feb 3 |
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Is the combination of ibuprofen and caffeine effective for the treatment of a tension-type headache? | 2001 Jan |
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Characterization of an intense bitter-tasting 1H,4H-quinolizinium-7-olate by application of the taste dilution analysis, a novel bioassay for the screening and identification of taste-active compounds in foods. | 2001 Jan |
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A preferred amplitude of calcium sparks in skeletal muscle. | 2001 Jan |
|
Risk factors for sleep bruxism in the general population. | 2001 Jan |
|
Calculation of the dimensions of dosage forms with release controlled by diffusion for in vivo use. | 2001 Jan |
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Number of K(Ca) channels underlying spontaneous miniature outward currents (SMOCs) in mudpuppy cardiac neurons. | 2001 Jan |
|
Is decaf tea healthy? | 2001 Jan |
|
The associations of maternal caffeine consumption and nausea with spontaneous abortion. | 2001 Jan |
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Relationships between use of television during meals and children's food consumption patterns. | 2001 Jan |
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Neurotransmitter release from bovine adrenal chromaffin cells is modulated by capacitative Ca(2+)entry driven by depleted internal Ca(2+)stores. | 2001 Jan |
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Hypothesized treatment for migraines using low doses of tryptophan, niacin, calcium, caffeine, and acetylsalicylic acid. | 2001 Jan |
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PROP (6-n-Propylthiouracil) tasting and sensory responses to caffeine,sucrose, neohesperidin dihydrochalcone and chocolate. | 2001 Jan |
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[Ca(2+)](i) signaling in renal arterial smooth muscle cells of pregnant rat is enhanced during inhibition of NOS. | 2001 Jan |
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cADP-ribose activates reconstituted ryanodine receptors from coronary arterial smooth muscle. | 2001 Jan |
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Heterogeneity of calcium stores and elementary release events in canine pulmonary arterial smooth muscle cells. | 2001 Jan |
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G2-phase delays after irradiation and/or heat treatment as assessed by two-parameter flow cytometry. | 2001 Jan |
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Ryanodine-sensitive Ca2+ release mechanism in non-excitable cells (Review). | 2001 Jan |
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Caffeine dissociates complexes between DNA and intercalating dyes: application for bleaching fluorochrome-stained cells for their subsequent restaining and analysis by laser scanning cytometry. | 2001 Jan 1 |
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Characterization of adriamycin-induced G2 arrest and its abrogation by caffeine in FL-amnion cells with or without p53. | 2001 Jan 1 |
|
Sorption and desorption studies on chitin gels. | 2001 Jan 10 |
|
The effects of phosphodiesterase inhibition on cyclic GMP and cyclic AMP accumulation in the hippocampus of the rat. | 2001 Jan 12 |
|
Origin and propagation of spontaneous excitation in smooth muscle of the guinea-pig urinary bladder. | 2001 Jan 15 |
|
Ras reduces L-type calcium channel current in cardiac myocytes. Corrective effects of L-channels and SERCA2 on [Ca(2+)](i) regulation and cell morphology. | 2001 Jan 19 |
|
Functional analysis of the Neurospora crassa PZL-1 protein phosphatase by expression in budding and fission yeast. | 2001 Jan 30 |
|
Acute but not chronic caffeine impairs functional responses to ischaemia-reperfusion in rat isolated perfused heart. | 2001 Jan-Feb |
|
Signalling mechanisms underlying the myogenic response in human subcutaneous resistance arteries. | 2001 Mar |
|
Multiple effects of caffeine on Ca2+ release and influx in human B lymphocytes. | 2001 Mar |
|
Ca2+-induced Ca2+ release from the endoplasmic reticulum amplifies the Ca2+ signal mediated by activation of voltage-gated L-type Ca2+ channels in pancreatic beta-cells. | 2001 Mar 30 |
Patents
Sample Use Guides
Caffeine is used by mouth in combination with painkillers (such as aspirin and acetaminophen) for treating headaches. Maximum oral dose of excedrin is 2 tablets a day (each tablet of excedrin contains 65 mg of caffeine). Caffeine creams are applied to the skin to reduce redness and itching in dermatitis. Healthcare providers sometimes give caffeine intravenously (by IV) for headache after epidural anesthesia, breathing problems in newborns, and to increase urine flow. In foods, caffeine is used as an ingredient in soft drinks, energy drinks, and other beverages.
Route of Administration:
Other
In Vitro Use Guide
Sources: https://www.ncbi.nlm.nih.gov/pubmed/6309393
Binding of caffeine to adrenergic receptors was measured using [3H]N6-Cyclohexyladenosine as a radioligand. Nonspecificbinding was less than 10% of total binding as defined with 10 uM 2-chloroadenosine. Membranes were incubated with 10-6 - 10-3 M caffeine.
Substance Class |
Chemical
Created
by
admin
on
Edited
Fri Jun 25 21:09:16 UTC 2021
by
admin
on
Fri Jun 25 21:09:16 UTC 2021
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Record UNII |
3G6A5W338E
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Record Status |
Validated (UNII)
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Record Version |
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Classification Tree | Code System | Code | ||
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WHO-VATC |
QV04CG30
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NDF-RT |
N0000175729
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CFR |
21 CFR 340.10
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NDF-RT |
N0000175790
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WHO-VATC |
QN06BC01
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NCI_THESAURUS |
C54060
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NCI_THESAURUS |
C47795
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NDF-RT |
N0000175739
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IARC | Caffeine | ||
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NDF-RT |
N0000008118
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NDF-RT |
N0000008118
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DSLD |
367 (Number of products:3156)
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FDA ORPHAN DRUG |
367512
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EPA PESTICIDE CODE |
660
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WHO-ATC |
V04CG30
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FDA ORPHAN DRUG |
31288
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WHO-ATC |
N06BC01
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LIVERTOX |
137
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CFR |
21 CFR 340.50
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Code System | Code | Type | Description | ||
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Caffeine
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PRIMARY | |||
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D002110
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PRIMARY | |||
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1886
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PRIMARY | RxNorm | ||
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407
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PRIMARY | |||
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CAFFEINE
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PRIMARY | Description: Silky, colourless crystals or a white, crystalline powder; odourless. Solubility: Soluble in 60 parts of water and in 100 parts of ethanol (~750 g/l) TS; slightly soluble in ether R. Category: Central nervous stimulant. Storage: Caffeine should be kept in a well-closed container. Labelling: The designation on the container of Caffeine should state whether the substance is the monohydrate or is in the anhydrous form. Additional information: Caffeine monohydrate is efflorescent in air. Definition: Caffeine contains not less than 98.5% and not more than 101.0% of C8H10N4O2, calculated with reference to the dried substance. | ||
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463
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DB00201
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CHEMBL113
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35
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1085003
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2519
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PRIMARY | |||
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CAFFEINE
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PRIMARY | |||
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C328
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PRIMARY | |||
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1086006
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58-08-2
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SUB26077
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200-362-1
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SUB13146MIG
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58-08-2
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M2909
Created by
admin on Fri Jun 25 21:09:16 UTC 2021 , Edited by admin on Fri Jun 25 21:09:16 UTC 2021
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PRIMARY | Merck Index | ||
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3G6A5W338E
Created by
admin on Fri Jun 25 21:09:16 UTC 2021 , Edited by admin on Fri Jun 25 21:09:16 UTC 2021
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PRIMARY |
Related Record | Type | Details | ||
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SALT/SOLVATE -> PARENT | |||
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METABOLIC ENZYME -> SUBSTRATE | |||
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SALT/SOLVATE -> PARENT | |||
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PARENT -> CONSTITUENT ALWAYS PRESENT |
Secondary metabolite detected in developing cacao seeds.
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SALT/SOLVATE -> PARENT | |||
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BINDER->LIGAND |
BINDING
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PARENT -> ACTIVE CONSTITUENT ALWAYS PRESENT | |||
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TARGET -> INHIBITOR | |||
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METABOLIC ENZYME -> SUBSTRATE | |||
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PARENT -> CONSTITUENT ALWAYS PRESENT | |||
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PARENT -> CONSTITUENT ALWAYS PRESENT | |||
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SALT/SOLVATE -> PARENT |
Related Record | Type | Details | ||
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METABOLITE ACTIVE -> PARENT |
MINOR
PLASMA
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METABOLITE -> PARENT | |||
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METABOLITE -> PARENT |
IN-VIVO
URINE
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PARENT -> METABOLITE ACTIVE | |||
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METABOLITE -> PARENT |
URINE
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METABOLITE -> PARENT |
URINE
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METABOLITE -> PARENT | |||
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METABOLITE ACTIVE -> PARENT |
MAIN PRIMARY METABOLITE; METABOLISM OCCURS IN LIVER
MAJOR
PLASMA; URINE
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METABOLITE -> PARENT |
Hepatic biotransformation prior to excretion results in about equal amounts of 1-methylxanthine and 1-methyluric acid.
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METABOLITE -> PARENT |
Human, oral
IN-VITRO
URINE
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Related Record | Type | Details | ||
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IMPURITY -> PARENT |
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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IMPURITY -> PARENT |
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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PARENT -> IMPURITY |
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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PARENT -> IMPURITY |
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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PARENT -> IMPURITY |
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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IMPURITY -> PARENT |
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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IMPURITY -> PARENT |
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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IMPURITY -> PARENT |
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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PARENT -> IMPURITY |
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
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IMPURITY -> PARENT |
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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PARENT -> IMPURITY |
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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PARENT -> IMPURITY |
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
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Related Record | Type | Details | ||
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ACTIVE MOIETY |
http://apps.who.int/phint/pdf/b/Jb.6.1.66.pdf
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Name | Property Type | Amount | Referenced Substance | Defining | Parameters | References |
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Volume of Distribution | PHARMACOKINETIC |
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Biological Half-life | PHARMACOKINETIC |
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