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

General Information of Drug (ID: DR0663)
Drug Name
Ethynodiol diacetate
Synonyms
Ethinodiol diacetate; Ethynodiol (diacetate); Ethynodiol diacetate [Progestins]; Etynodiol Acetate; Etynodiol di(acetate); Etynodiol diacetate; Femulen; Luteonorm; Luto-metrodiol; Metrodiol; Metrodiol diacetate; Metrulen; Ovulen; Ovulen 50; SC 11800; Cervicundin; Continuin; ETHYNODIOL DIACETATE; SC-11800; 17-alpha-Ethynyl-3,17-dihydroxy-4-estrene diacetate; 17a-Ethynyl-4-estren-3b,17-diol diacetate; 19-Nor-17alpha-pregn-4-en-20-yne-3beta,17-diol diacetate; 297-76-7; CCRIS 305; CHEBI:31580; EINECS 206-044-9; UNII-62H10A1236
Indication Contraception [ICD11: JA65] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 384.5 Topological Polar Surface Area 52.6
Heavy Atom Count 28 Rotatable Bond Count 5
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
9270
PubChem SID
583113 ; 7848357 ; 8139904 ; 8156628 ; 11466936 ; 11468056 ; 11486691 ; 14902678 ; 24702336 ; 24894643 ; 29217896 ; 29227881 ; 46506993 ; 47500789 ; 47870982 ; 48095779 ; 48319751 ; 48413769 ; 48414261 ; 48415985 ; 49699205 ; 49857373 ; 50111736 ; 50648543 ; 56352901 ; 57325544 ; 71822885 ; 92125722 ; 103770607 ; 103914593 ; 104320059 ; 121363393 ; 126688192 ; 128834236 ; 131309376 ; 134224557 ; 134338135 ; 134974637 ; 137009574 ; 140504082 ; 144205886 ; 144206477 ; 152034671 ; 160964165 ; 162177765 ; 163692857 ; 164815702 ; 170464933 ; 172867017 ; 175267492
ChEBI ID
ChEBI:31580
CAS Number
297-76-7
TTD Drug ID
D0R2KY
Formula
C24H32O4
Canonical SMILES
CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C
InChI
1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1
InChIKey
ONKUMRGIYFNPJW-KIEAKMPYSA-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
Ethynodiol-17-monoacetate DM000933 N. A. Oxidation - Hydroxylation 1 [3]
Ethynodiol-3-monoacetate DM000932 N. A. Oxidation - Hydroxylation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000972 Ethynodiol diacetate Ethynodiol-3-monoacetate Oxidation - Hydroxylation Unclear [3]
MR000973 Ethynodiol diacetate Ethynodiol-17-monoacetate Oxidation - Hydroxylation Unclear [3]
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 Ethynodiol Diacetate was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 News and information in drug research: Ethynodiol diacetate.
3 The metabolism of ethynodiol diacetate by rat and human liver J Pharmacol Exp Ther. 1971 May;177(2):468-73.

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