IMPPAT Phytochemical information: 
Methyl salicylate
Methyl salicylate
View 3D structure using JSmol
Summary

SMILES: COC(=O)c1ccccc1O
InChI: InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
InChIKey: OSWPMRLSEDHDFF-UHFFFAOYSA-N
DeepSMILES: COC=O)cccccc6O
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: cC(=O)OC; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Benzoic acids and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenolic acids (C6-C1)
NP Classifier Class: Simple phenolic acids
Synonymous chemical names:
betula, me-salicylate, methyl 2-hydroxyl-benzoate, methyl salicylate, methyl salicylate, methyl salicylate*, methyl salicylatea, methyl salicylicate, methyl-salicylate, methylsalicylate
External chemical identifiers:
CID:4133; ChEMBL:CHEMBL108545; ChEBI:31832; ZINC:ZINC000000000490; FDASRS:LAV5U5022Y; SureChEMBL:SCHEMBL5312; MolPort-001-783-865
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Methyl salicylate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Methyl salicylate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.6144
Methyl salicylate
Chemical descriptors
Methyl salicylate
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000304782CES3900
ENSP00000317842CES2900
ENSP00000343838UGT1A10700
ENSP00000353720CES1900
ENSP00000362525UGT1A7700
ENSP00000362549UGT1A8700
ENSP00000418532UGT1A3700
ENSP00000428864CES5A900
ENSP00000444052CES4A900
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.
700