Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0673)
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
Indication Contraception [ICD11: JA65] Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 300.4 Topological Polar Surface Area 40.5
Heavy Atom Count 22 Rotatable Bond Count 1
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
14309340
CAS Number
1231-93-2
Formula
C20H28O2
Canonical SMILES
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(CCC34)O
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
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Monohydroxylated ethynodiol DM003537 N. A. Unclear 1 [3]
Norethisterone DM002627
6230
Unclear 1 [3]
3alpha,5beta-Diol DM003532 N. A. Unclear 2 [3]
4,5-Dihydro-11-keto-norethisterone DM003535 N. A. Unclear 2 [3]
4,5-Dihydro-6-keto-norethisterone DM003536 N. A. Unclear 2 [3]
Dihydroxytetrahydro-norethisterone DM003533 N. A. Unclear 3 [3]
Monohydroxytetrahydro-norethisterone DM003534 N. A. Unclear 3 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012782 SC-20713 Norethisterone Unclear Unclear [3]
MR012788 SC-20713 Monohydroxylated ethynodiol Unclear Unclear [3]
MR012783 Norethisterone 3alpha,5beta-Diol Unclear Unclear [3]
MR012786 Norethisterone 4,5-Dihydro-11-keto-norethisterone Unclear Unclear [3]
MR012787 Norethisterone 4,5-Dihydro-6-keto-norethisterone Unclear Unclear [3]
MR012784 3alpha,5beta-Diol Dihydroxytetrahydro-norethisterone Unclear Unclear [3]
MR012785 3alpha,5beta-Diol Monohydroxytetrahydro-norethisterone Unclear Unclear [3]
⏷ Show the Full List of 7 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT01359163) A Study To Determine Bioequivalence Between The Commercial Femulen Tablets And A Reformulation Of Femulen Tablets In Healthy Female Subjects.
2 News and information in drug research: Ethynodiol diacetate.
3 Metabolism of ethynodiol diacetate in the rhesus monkey before and after administration of rifampicin

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