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

General Information of Drug (ID: DR0316)
Drug Name
Choline salicylate
Synonyms
Choline salicylate B; Choline salicylic acid salt; Cholini salicylas [INN-Latin]; KD510K1IQW; Mundisal; Salicol; Salicylic acid choline salt; Actasal; Arthropan; Artrobione; Salicylic acid, ion(1-), choline; Satibon; (2-Hydroxyethyl)trimethylammonium salicylate; 2016-36-6; Arret; Choline salicylate [USAN:INN:BAN:JAN]; EINECS 217-948-8; Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 2-hydroxybenzoic acid (1:1); Salicilato de colina [INN-Spanish]; Salicylate de choline [INN-French]; Syrap; UNII-KD510K1IQW
Indication Rheumatoid arthritis [ICD11: FA20] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 241.28 Topological Polar Surface Area 80.6
Heavy Atom Count 17 Rotatable Bond Count 3
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
54686350
ChEBI ID
CHEBI:3668
CAS Number
2016-36-6
TTD Drug ID
D05QPW
Formula
C12H19NO4
Canonical SMILES
c1(c(cccc1)O)C(=O)[O-].C([N+](C)(C)C)CO
InChI
1S/C7H6O3.C5H14NO/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3/q;+1/p-1
InChIKey
UDKCHVLMFQVBAA-UHFFFAOYSA-M
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
Unclear DM009999 N. A. Oxidation - Hydroxylation . [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000654 Choline salicylate . Oxidation - Hydroxylation Unclear [5]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Choline dehydrogenase (CHDH) DME0101 Homo sapiens
CHDH_HUMAN
1.1.99.1
[2]
Choline O-acetyltransferase (CHAT) DME0102 Homo sapiens
CLAT_HUMAN
2.3.1.6
[3]
Choline/ethanolaminephosphotransferase 1 (CEPT1) DME0103 Homo sapiens
CEPT1_HUMAN
2.7.8.1
[4]
References
1 Choline Salicylate was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Usual choline and betaine dietary intake and incident coronary heart disease: the atherosclerosis risk in communities (ARIC) study. BMC Cardiovasc Disord. 2007 Jul 13;7:20.
3 The effect of trichlorfon and methylazoxymethanol on the development of guinea pig cerebellum. Toxicol Appl Pharmacol. 2007 Mar;219(2-3):128-35.
4 PC and PE synthesis: mixed micellar analysis of the cholinephosphotransferase and ethanolaminephosphotransferase activities of human choline/ethanolamine phosphotransferase 1 (CEPT1). Lipids. 2002 Jul;37(7):663-72.
5 DrugBank(Pharmacology-Metabolism)Choline salicylate

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