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
ATC Code
G03DB05: Demegestone
G03DB: Pregnadien derivatives
G03D: PROGESTOGENS
G03: SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
G: GENITO URINARY SYSTEM AND SEX HORMONES
Structure
3D MOL 2D MOL
#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
UNII
6E89AM91SZ
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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