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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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
DrugBank ID: DB09543
TTD ID: D0Z0AA

Repurposed Drugs (RPD)

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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.