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
Back pain	ME84.Z	Approved	[1]
Discovery agent	N.A.	Investigative	[2]
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Affected Organisms

Humans and other mammals

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

152.15

Logarithm of the Partition Coefficient (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 [3]
Bioavailability: The bioavailability of drug is 40%-60% [3]
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) [4]
Metabolism: The drug is metabolized via the hepatic []

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
UNII: LAV5U5022Y
DrugBank ID: DB09543
TTD ID: D0Z0AA

Repurposed Drugs (RPD)

Click to Jump to the Detailed RPD Information of This Drug

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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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
6-phosphogluconate dehydrogenase, decarboxylating (PGD)	OTVG296F	6PGD_HUMAN	Gene/Protein Processing	[6]
Aldo-keto reductase family 1 member B1 (AKR1B1)	OTRX72TH	ALDR_HUMAN	Gene/Protein Processing	[6]
Aldo-keto reductase family 1 member B10 (AKR1B10)	OTOA4HTH	AK1BA_HUMAN	Gene/Protein Processing	[6]
Aldo-keto reductase family 1 member C1 (AKR1C1)	OTQKR4CM	AK1C1_HUMAN	Gene/Protein Processing	[6]
Aldo-keto reductase family 1 member C3 (AKR1C3)	OTU2SXBA	AK1C3_HUMAN	Gene/Protein Processing	[6]
Atrial natriuretic peptide receptor 3 (NPR3)	OT6MQP3A	ANPRC_HUMAN	Gene/Protein Processing	[7]
Cyclic AMP-responsive element-binding protein 1 (CREB1)	OT1MDLA1	CREB1_HUMAN	Gene/Protein Processing	[8]
Emerin (EMD)	OTR8ZANE	EMD_HUMAN	Gene/Protein Processing	[7]
Estrogen receptor (ESR1)	OTKLU61J	ESR1_HUMAN	Gene/Protein Processing	[7]
Ferritin light chain (FTL)	OTYQA8A6	FRIL_HUMAN	Gene/Protein Processing	[6]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	methyl salicylate FDA Label
2	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).
3	Paton DM, Webster DR: Clinical pharmacokinetics of H1-receptor antagonists (the antihistamines). Clin Pharmacokinet. 1985 Nov-Dec;10(6):477-97.
4	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
5	Noxious cold ion channel TRPA1 is activated by pungent compounds and bradykinin. Neuron. 2004 Mar 25;41(6):849-57.
6	Keratinocyte gene expression profiles discriminate sensitizing and irritating compounds. Toxicol Sci. 2010 Sep;117(1):81-9.
7	Gene profiles of THP-1 macrophages after in vitro exposure to respiratory (non-)sensitizing chemicals: identification of discriminating genetic markers and pathway analysis. Toxicol In Vitro. 2009 Sep;23(6):1151-62. doi: 10.1016/j.tiv.2009.06.007. Epub 2009 Jun 13.
8	Gene markers in dendritic cells unravel pieces of the skin sensitization puzzle. Toxicol Lett. 2010 Jul 1;196(2):95-103. doi: 10.1016/j.toxlet.2010.04.003. Epub 2010 Apr 10.