Details of the Drug

General Information of Drug (ID: DM7ITZK)

• Drug Name: Ethinylestradiol propanesulfonate
• Synonyms: Ethinylestradiol propanesulfonate; Ethinyl estradiol isopropylsulfonate; SCHEMBL457480; Turisteron; Turisteron (TN); XF48685MYR; ethinylestradiol sulfonate; (17; 17-Hydroxy-19-norpregna-1(10),2,4-trien-20-yn-3-yl propane-2-sulfonate; 17alpha-Ethinyl-3-isopropylsulfonyloxyestradiol; 19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 3-(2-propanesulfonate), (17alpha)-; 28913-23-7; A)-17-ethynyl-17-hydroxyestra-1,3,5(10)-trien-3-yl propane-2-sulfonate; AC1L2A1G; AC1Q6XYI; CHEBI:135643; D07928; DTXSID20951545; J-96; UNII-XF48685MYR
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 402.5
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C23H30O4S
  IUPAC Name: [(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] propane-2-sulfonate
  Canonical SMILES: CC(C)S(=O)(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4(C#C)O)C
  InChI: KPEUDULLQDHKAZ-VROINQGHSA-N
  InChIKey: 1S/C23H30O4S/c1-5-23(24)13-11-21-20-8-6-16-14-17(27-28(25,26)15(2)3)7-9-18(16)19(20)10-12-22(21,23)4/h1,7,9,14-15,19-21,24H,6,8,10-13H2,2-4H3/t19-,20-,21+,22+,23+/m1/s1
• Cross-matching ID:
  PubChem CID: 68582
  ChEBI ID: CHEBI:135643
  CAS Number: 28913-23-7
  INTEDE ID: DR0658

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] The involvement of CYP3A4 and CYP2C9 in the metabolism of 17 alpha-ethinylestradiol. Drug Metab Dispos. 2004 Nov;32(11):1209-12.