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]
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) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
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
CHEMBL31832
CAS Number
119-36-8
UNII
LAV5U5022Y
DrugBank ID
DB09543
TTD ID
D0Z0AA
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
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]

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]
Emerin (EMD) OTR8ZANE EMD_HUMAN Gene/Protein Processing [7]
Ferritin light chain (FTL) OTYQA8A6 FRIL_HUMAN Gene/Protein Processing [6]
Ferrochelatase, mitochondrial (FECH) OTDWEI6C HEMH_HUMAN Gene/Protein Processing [6]
Galactosylceramide sulfotransferase (GAL3ST1) OTSFFZRD G3ST1_HUMAN Gene/Protein Processing [7]
Molecular Interaction Atlas (MIA) 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.