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
• #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: JYILPERKVHXLNF-UHFFFAOYSA-N
  InChIKey: 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
• Cross-matching ID:
  PubChem CID: 14309340
  CAS Number: 1231-93-2
  INTEDE ID: DR0673

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] News and information in drug research: Ethynodiol diacetate.