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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H44O3.H2O
Molecular Weight 434.6517
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of CALCITRIOL MONOHYDRATE

SMILES

O.C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C

InChI

InChIKey=VMBWEMQRTFKRSU-RFHBVEJWSA-N
InChI=1S/C27H44O3.H2O/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2;/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3;1H2/b20-10+,21-11-;/t18-,22-,23-,24+,25+,27-;/m1./s1

HIDE SMILES / InChI

Description

Calcitriol is vitamin D3. Vitamin D is important for the absorption of calcium from the stomach and for the functioning of calcium in the body. Calcitriol is used to treat hyperparathyroidism (overactive parathyroid glands) and metabolic bone disease in people who have chronic kidney failure and are not receiving dialysis. Calcitriol is also used to treat calcium deficiency (hypocalcemia). The early signs and symptoms of vitamin D intoxication associated with hypercalcemia include: weakness, headache, somnolence, nausea, vomiting, dry mouth, constipation, muscle pain, bone pain and metallic taste. Cholestyramine has been reported to reduce intestinal absorption of fatsoluble vitamins; as such it may impair intestinal absorption of Calcitriol. Ketoconazole may inhibit both synthetic and catabolic enzymes of calcitriol.

CNS Activity

Originator

Approval Year

Targets

Primary TargetPharmacologyConditionPotency
0.22 nM [Kd]

Conditions

ConditionModalityTargetsHighest PhaseProduct
Primary
ROCALTROL
Preventing
ROCALTROL
Primary
VECTICAL

Cmax

ValueDoseCo-administeredAnalytePopulation
73.18 pg/mL
2 mg/cm² 2 times / day multiple, topical
CALCITRIOL plasma
Homo sapiens
75.74 pg/mL
2 mg/cm² single, topical
CALCITRIOL plasma
Homo sapiens
1100 pg/mL
38 μg 3 times / week multiple, oral
CALCITRIOL plasma
Homo sapiens

AUC

ValueDoseCo-administeredAnalytePopulation
549.29 pg*h/mL
2 mg/cm² 2 times / day multiple, topical
CALCITRIOL plasma
Homo sapiens
737.74 pg*h/mL
2 mg/cm² 2 times / day multiple, topical
CALCITRIOL plasma
Homo sapiens
575.12 pg*h/mL
2 mg/cm² single, topical
CALCITRIOL plasma
Homo sapiens
764.74 pg*h/mL
2 mg/cm² single, topical
CALCITRIOL plasma
Homo sapiens
8100 pg × h/mL
38 μg 3 times / week multiple, oral
CALCITRIOL plasma
Homo sapiens

T1/2

ValueDoseCo-administeredAnalytePopulation
25 h
38 μg 3 times / week multiple, oral
CALCITRIOL plasma
Homo sapiens

PubMed

Sample Use Guides

In Vivo Use Guide
Mice: Trans-calcitriol at 1.0, 2.0, and 4.0 mg/kg did not elicit any clinical effects after a single oral dose followed by 14 days of observation.
Route of Administration: Oral
In Vitro Use Guide
Unknown