Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0299)
Drug Name
Chlormadinone
Synonyms
Chlormadinon; Chlormadinone; Chlormadinone (INN); Chlormadinone [INN:BAN]; Chlormadinonum; Chlormadinonum [INN-Latin]; Clormadinona; Clormadinona [INN-Spanish]; Clormadinone; Clormadinone [DCIT]; SDS4N642GG; Tox21_112988; 1961-77-9; 6-Chloro-17-hydroxypregna-4,6-diene-3,20-dione; AC1NR4MV; BCP16136; C21H27ClO3; CHEMBL1697830; CTK8F8596; DSSTox_CID_2796; DSSTox_GSID_22796; DSSTox_RID_76731; DTXSID3022796; EINECS 217-802-3; MLS006010797; NCGC00181768-01; Pregna-4,6-diene-3,20-dione, 6-chloro-17-hydroxy-; SCHEMBL37291; UNII-SDS4N642GG
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 362.9 Topological Polar Surface Area 54.4
Heavy Atom Count 25 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
5284533
CAS Number
1961-77-9
Formula
C21H27ClO3
Canonical SMILES
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)O
InChI
1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,14-16,25H,4-9H2,1-3H3/t14-,15+,16+,19-,20+,21+/m1/s1
InChIKey
VUHJZBBCZGVNDZ-TTYLFXKOSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Chlormadinone M1 PDM007543
29923
Reduction - Reduction of carbonyl 1 Human
Chlormadinone M2 PDM007544 N. A. Oxidation - 11-beta-Hydroxylation of sterol 1 Human
Chlormadinone M3 PDM007545 N. A. Conjugation - 17-OH-Glucuronidation of sterol 1 Human
Chlormadinone M4 PDM007546 N. A. Reduction - Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Dictionary of Pharmacological Agents. Edited by C.R. Ganellin, David J. Triggle.
2 Drug interactions between rifamycin antibiotics and hormonal contraception: a systematic review. BJOG. 2018 Jun;125(7):804-811.

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