Details of the Drug

General Information of Drug (ID: DMV5KTJ)

• 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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 312.4
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C21H28O2
  IUPAC Name: (8S,13S,14S,17S)-17-acetyl-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
  Canonical SMILES: CC(=O)C1(CCC2C1(CCC3=C4CCC(=O)C=C4CCC23)C)C
  InChI: JWAHBTQSSMYISL-MHTWAQMVSA-N
  InChIKey: 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
• Cross-matching ID:
  PubChem CID: 93057
  ChEBI ID: CHEBI:135339
  CAS Number: 10116-22-0
  DrugBank ID: DB13857
  INTEDE ID: DR0435

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4) Main DME	DE4LYSA	CP3A4_HUMAN	Substrate	[1]

References

• [1] Drug interactions between rifamycin antibiotics and hormonal contraception: a systematic review. BJOG. 2018 Jun;125(7):804-811.