Details of the Drug

General Information of Drug (ID: DM8P137)

Drug Name

Choline salicylate

Synonyms

2016-36-6; Arthropan; Syrap; Mundisal; Satibon; Actasal; Salicol; Artrobione; Arret; Choline salicylate B; (2-Hydroxyethyl)trimethylammonium salicylate; UNII-KD510K1IQW; Choline salicylic acid salt; Salicylic acid choline salt; Cholini salicylas [INN-Latin]; Salicylic acid, ion(1-), choline; Salicylate de choline [INN-French]; Salicilato de colina [INN-Spanish]; EINECS 217-948-8; KD510K1IQW; Choline salicylate [USAN:INN:BAN:JAN]; Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 2-hydroxybenzoic acid (1:1)

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Approved	[1]

Affected Organisms

Humans and other mammals

ATC Code

N02BA03: Choline salicylate

N02BA: Salicylic acid and derivatives

N02B: OTHER ANALGESICS AND ANTIPYRETICS

N02: ANALGESICS

N: NERVOUS SYSTEM

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

241.28

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

ADMET Property

Half-life: The concentration or amount of drug in body reduced by one-half in 2 - 4 hours [2]
Metabolism: The drug is metabolized via the glycine and phenolic or acyl glucuronate conjugation [2]
Vd: The volume of distribution (Vd) of drug is 0.15 L/kg [2]

Chemical Identifiers

Formula: C12H19NO4
IUPAC Name: 2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium
Canonical SMILES: C[N+](C)(C)CCO.C1=CC=C(C(=C1)C(=O)O)[O-]
InChI: 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

Cross-matching ID

PubChem CID: 54686350
ChEBI ID: CHEMBL3668
CAS Number: 2016-36-6
UNII: KD510K1IQW
DrugBank ID: DB14006
TTD ID: D05QPW
INTEDE ID: DR0316

Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Choline O-acetyltransferase (CHAT)	DE5NGOW	CLAT_HUMAN	Substrate	[3]
Choline/ethanolaminephosphotransferase 1 (CEPT1)	DEL87ZT	CEPT1_HUMAN	Substrate	[4]
Choline dehydrogenase (CHDH)	DEAHED0	CHDH_HUMAN	Substrate	[5]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	Bonjela
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	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.