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

General Information of Drug (ID: DR0435)
Drug Name
Demegestone
Synonyms
Demegestona; Demegestona [INN-Spanish]; Demegestone; Demegestone (INN); Demegestone [INN:DCF]; Demegestonum; Demegestonum [INN-Latin]; Lutionex; R 2453; R-2453; RU 2453; SCHEMBL146550; ZINC4215548; 10116-22-0; 17-Methyl-19-norpregna-4,9-diene-3,20-dione; 17alpha-Methyl-19-demethylpregna-4,9-diene-3,20-dione; 19-Norpregna-4,9-diene-3,20-dione, 17-methyl- (8CI)(9CI); 6E89AM91SZ; AC1L3PEV; CHEBI:135339; CHEMBL2104231; D07223; DTXSID20878581; EINECS 233-320-6; NSC 118189; UNII-6E89AM91SZ
Indication Corpus luteum cyst [ICD11: GA18] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 312.4 Topological Polar Surface Area 34.1
Heavy Atom Count 23 Rotatable Bond Count 1
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
93057
ChEBI ID
CHEBI:135339
CAS Number
10116-22-0
Formula
C21H28O2
Canonical SMILES
CC(=O)C1(CCC2C1(CCC3=C4CCC(=O)C=C4CCC23)C)C
InChI
1S/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3/t18-,19+,20-,21+/m1/s1
InChIKey
JWAHBTQSSMYISL-MHTWAQMVSA-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
Demegestone M1 PDM007390 N. A. Reduction - Reduction of carbonyl 1 Human
Demegestone M2 PDM007391 N. A. Oxidation - 11-beta-Hydroxylation of sterol 1 Human
Demegestone M3 PDM007392 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 Pharmaceutical Manufacturing Encyclopedia. Edited by William Andrew Publishing. Page: 1215.
2 Drug interactions between rifamycin antibiotics and hormonal contraception: a systematic review. BJOG. 2018 Jun;125(7):804-811.

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