Details of the Drug

General Information of Drug (ID: DMKCG8H)

Drug Name

methyl salicylate

Synonyms

methyl salicylate; Methyl 2-hydroxybenzoate; 119-36-8; Wintergreen oil; Gaultheria oil; Betula oil; Teaberry oil; Sweet birch oil; OIL OF WINTERGREEN; Analgit; Spicewood Oil; Wintergruenoel; 2-Hydroxybenzoic acid methyl ester; Gaultheriaoel; Flucarmit; Exagien; Betula; Methyl o-hydroxybenzoate; 2-Carbomethoxyphenol; 2-(Methoxycarbonyl)phenol; Natural Wintergreen Oil; Betula Lenta; BIRCH-ME; Salicylic acid, methyl ester; Synthetic Wintergreen Oil; Benzoic acid, 2-hydroxy-, methyl ester; Gaultheria oil, artificial; Wintergreen Oil, syn

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

152.15

Topological Polar Surface Area (xlogp)

2.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption Tmax: The time to maximum plasma concentration (Tmax) is 1 h [2]
Bioavailability: The bioavailability of drug is 40%-60% [2]
Half-life: The concentration or amount of drug in body reduced by one-half in 2 - 3 hours (at low doses),12 hours (at usual anti - inflammatory doses), and 15 - 30 hr (at high therapeutic doses or when there is intoxication) [3]
Metabolism: The drug is metabolized via the hepatic [4]

Chemical Identifiers

Formula: C8H8O3
IUPAC Name: methyl 2-hydroxybenzoate
Canonical SMILES: COC(=O)C1=CC=CC=C1O
InChI: InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
InChIKey: OSWPMRLSEDHDFF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4133
ChEBI ID: CHEBI:31832
CAS Number: 119-36-8
DrugBank ID: DB09543
TTD ID: D0Z0AA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transformation-sensitive protein p120 (TRPA1)	TTELV3W	TRPA1_HUMAN	Activator	[5]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2431).
2	Paton DM, Webster DR: Clinical pharmacokinetics of H1-receptor antagonists (the antihistamines). Clin Pharmacokinet. 1985 Nov-Dec;10(6):477-97.
3	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4	FDA approval: ado-trastuzumab emtansine for the treatment of patients with HER2-positive metastatic breast cancer. Clin Cancer Res. 2014 Sep 1;20(17):4436-41.
5	Noxious cold ion channel TRPA1 is activated by pungent compounds and bradykinin. Neuron. 2004 Mar 25;41(6):849-57.
6	TRPV1-mediated itch in seasonal allergic rhinitis. Allergy. 2009 May;64(5):807-10.
7	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
8	NPPB structure-specifically activates TRPA1 channels. Biochem Pharmacol. 2010 Jul 1;80(1):113-21.
9	Transient receptor potential A1 mediates acetaldehyde-evoked pain sensation. Eur J Neurosci. 2007 Nov;26(9):2516-23.
10	Resolvin D1 attenuates activation of sensory transient receptor potential channels leading to multiple anti-nociception. Br J Pharmacol. 2010 Oct;161(3):707-20.
11	An ion channel essential for sensing chemical damage. J Neurosci. 2007 Oct 17;27(42):11412-5.
12	ANKTM1, a TRP-like channel expressed in nociceptive neurons, is activated by cold temperatures. Cell. 2003 Mar 21;112(6):819-29.
13	Transient receptor potential A1 is a sensory receptor for multiple products of oxidative stress. J Neurosci. 2008 Mar 5;28(10):2485-94.
14	TRPA1 and TRPV1 activation is a novel adjuvant effect mechanism in contact hypersensitivity. J Neuroimmunol. 2009 Feb 15;207(1-2):66-74.
15	Cox-dependent fatty acid metabolites cause pain through activation of the irritant receptor TRPA1. Proc Natl Acad Sci U S A. 2008 Aug 19;105(33):12045-50.