Details of the Drug

General Information of Drug (ID: DMWQUC9)

Drug Name
Vitamin D
Synonyms
Vigantol; Vigorsan; Vitamin D3; Vitinc Dan-Dee-3; cholecalciferol; vitamin d-3; (+)-Vitamin D3; Activated 7-dehydrocholesterol; Arachitol; Calciol; Cholecalciferol, D3; Cholecalciferolum; Colecalciferol; Colecalciferolo [DCIT]; Colecalciferolum; Colecalciferolum [INN-Latin]; Colecalcipherol; D3-Vicotrat; D3-Vigantol; Delsterol; Deparal; Duphafral D3 1000; Ebivit; FeraCol; NEO Dohyfral D3; Oleovitamin D3; Quintox; Rampage; Ricketon; Trivitan; VITAMIN D; Vi-De3; Vi-de-3-hydrosol; 1406-16-2; 67-97-0; 7-Dehydrocholestrol, activated;; MFCD00078131
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 384.6
Logarithm of the Partition Coefficient (xlogp) 7.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
ADMET Property
Clearance
The clearance of drug is 2.5 L/day [1]
Half-life
The concentration or amount of drug in body reduced by one-half in 15 hours [2]
Metabolism
The drug is metabolized via the liver []
Vd
The volume of distribution (Vd) of drug is 237 L [1]
Chemical Identifiers
Formula
C27H44O
IUPAC Name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
InChI
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
InChIKey
QYSXJUFSXHHAJI-YRZJJWOYSA-N
Cross-matching ID
PubChem CID
5280795
ChEBI ID
CHEMBL1042
CAS Number
67-97-0
UNII
9VU1KI44GP
DrugBank ID
DB11094
INTEDE ID
DR1700
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [3]
Cholesterol desmolase (CYP11A1) DE98XPV CP11A_HUMAN Substrate [4]
Vitamin D(3) 25-hydroxylase (CYP27A1) DEBS639 CP27A_HUMAN Substrate [5]
Cytochrome P450 2J2 (CYP2J2) DERSX5P CP2J2_HUMAN Substrate [6]
Vitamin D 25-hydroxylase (CYP2R1) DEBIHM3 CP2R1_HUMAN Substrate [7]
Cytochrome P450 124 (cyp124) DE28NZ9 CP124_MYCTU Substrate [8]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Benaboud S, Urien S, Thervet E, Prie D, Legendre C, Souberbielle JC, Hirt D, Friedlander G, Treluyer JM, Courbebaisse M: Determination of optimal cholecalciferol treatment in renal transplant recipients using a population pharmacokinetic approach. Eur J Clin Pharmacol. 2013 Mar;69(3):499-506. doi: 10.1007/s00228-012-1378-3. Epub 2012 Aug 31.
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 Interplay between vitamin D and the drug metabolizing enzyme CYP3A4. J Steroid Biochem Mol Biol. 2013 Jul;136:54-8.
4 Metabolism of 1alpha-hydroxyvitamin D3 by cytochrome P450scc to biologically active 1alpha,20-dihydroxyvitamin D3. J Steroid Biochem Mol Biol. 2008 Dec;112(4-5):213-9.
5 Chemoprevention of prostate cancer by cholecalciferol (vitamin D3): 25-hydroxylase (CYP27A1) in human prostate epithelial cells. Clin Exp Metastasis. 2005;22(3):265-73.
6 Characterization of rat and human CYP2J enzymes as Vitamin D 25-hydroxylases. Steroids. 2006 Oct;71(10):849-56.
7 Placental vitamin D metabolism and its associations with circulating vitamin D metabolites in pregnant women. Am J Clin Nutr. 2017 Dec;106(6):1439-1448.
8 Identification of Mycobacterium tuberculosis enzyme involved in vitamin D and 7-dehydrocholesterol metabolism. J Steroid Biochem Mol Biol. 2017 May;169:202-209.