Details of the Drug

General Information of Drug (ID: DM7GSLB)

Drug Name
SC-20713
Synonyms
Etynodiol; Aethynodiolum; CHEBI:50785; CHEMBL1201406; DB13866; DTXSID1023025; EINECS 214-971-5; Ethinodiol; Etinodiol; Etinodiol [INN-Spanish]; Etinodiolo; Etinodiolo [DCIT]; Etynodiol (INN); Etynodiol [INN:BAN]; Etynodiolum; Etynodiolum [INN-Latin]; HSDB 7897; LS-97401; (3-beta,17-alpha)-19-Norpregn-4-en-20-yne-3,17-diol; (3beta,17alpha)-19-Norpregn-4-en-20-yne-3,17-diol; (3beta,17beta)-17-ethynylestr-4-ene-3,17-diol; 1231-93-2; 17-alpha-Ethynyl-19-norandrost-4-ene-3-beta,17-beta-diol; 17alpha-Ethynyl-19-norandrost-4-ene-3beta,17beta-diol; 17alpha-Ethynyl-estra-4-ene-3beta,17beta-diol; 17alpha-ethynylestr-4-ene-3beta,17beta-diol; 19-Nor-17-alpha-pregn-4-en-20-yne-3-beta,17-diol; 3beta-hydroxynorethisterone; 9E01C36A9S; SCHEMBL140933; UNII-9E01C36A9S; ZINC30691629; ethynodiol; ZINC000030691629
ATC Code
G03DC06: SC-20713
G03DC: Estren derivatives
G03D: PROGESTOGENS
G03: SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
G: GENITO URINARY SYSTEM AND SEX HORMONES
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 300.4
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H28O2
IUPAC Name
17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
Canonical SMILES
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(CCC34)O
InChI
InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3
InChIKey
JYILPERKVHXLNF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14309340
CAS Number
1231-93-2
UNII
9E01C36A9S
DrugBank ID
DB13866
INTEDE ID
DR0673
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 News and information in drug research: Ethynodiol diacetate.