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

General Information of Drug (ID: DR1753)
Drug Name
Ethchlorvynol
Synonyms Totacef; Ethchlorvynol [INN]; Ethchlorvynol [USAN]; Ethchlorvynol [DCIT]; Ethchlorvynol [Spanish]
Indication Insomnia [ICD11: 7A00] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 144.6 Topological Polar Surface Area 20.2
Heavy Atom Count 9 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
5281077
PubChem SID
10035 ; 7847769 ; 7979197 ; 8616506 ; 10504382 ; 15363676 ; 39289998 ; 46505006 ; 50003221 ; 52002170 ; 57358002 ; 99437354 ; 103181692 ; 103825403 ; 113854516 ; 117454917 ; 125330356 ; 126676858 ; 134222995 ; 134337483 ; 134973868 ; 137008512 ; 137254894 ; 152043177 ; 160963537 ; 162199557 ; 164841061 ; 178103755 ; 179225721 ; 179316266 ; 223655265 ; 226486209 ; 226486211 ; 249987023
ChEBI ID
CHEBI:4882
CAS Number
113-18-8
TTD Drug ID
D03VZH
Formula
C7H9ClO
Canonical SMILES
CCC(C=CCl)(C#C)O
InChI
1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+
InChIKey
ZEHYJZXQEQOSON-AATRIKPKSA-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
Ethchlorvynol glucuronide DM000909
6443805
Conjugation - Glucuronidation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR002912 Ethchlorvynol Ethchlorvynol glucuronide Conjugation - Glucuronidation 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 Ethchlorvynol was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Alkylation of the prosthetic heme in cytochrome P-450 during oxidative metabolism of the sedative-hypnotic ethchlorvynol. J Med Chem. 1982 Oct;25(10):1174-9.
3 C-Glucuronidation of the acetylenic moiety of ethchlorvynol in the rabbit

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