IMPPAT Phytochemical information: 
2-Methoxy-4-vinylphenol
2-Methoxy-4-vinylphenol
Summary

SMILES: COc1cc(C=C)ccc1O
InChI: InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3
InChIKey: YOMSJEATGXXYPX-UHFFFAOYSA-N
DeepSMILES: COcccC=C))ccc6O
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: cOC; cO; cC=C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenols
ClassyFire Subclass: Methoxyphenols
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenylpropanoids (C6-C3)
NP Classifier Class: Cinnamic acids and derivatives
Synonymous chemical names:
4-vinyl-2-methoxyphenol, 2-methoxy-4-vinyl-phenol, 4-vinylguiacol, Guaiacol 4-vinyl, guaiacol, 4-vinyl, 2-methoxγ-4-vinylphenol, p-vinylguaiacol, p-vinylguaicol, 4-Vinylguaiacol, 3-methoxy-4-hydroxystyrene, 2-methoxy-4- vinylphenol, 4-vinylguaiacol, p-vinyl-guaiacol, Guaiacol, 4-vinyl, 4-vinyl-guaiacol, 2-Methoxy-4-vinylphenol, 2-methoxy-4-vinylphenol (in mixture), 2-methoxy-4-vinylphenol
External chemical identifiers:
CID:CID_332; ChEMBL:CHEMBL1232595; ChEBI:CHEBI:42438; ZINC:ZINC000001849800; FDASRS:DA069CTH0O; SureChEMBL:SCHEMBL54199; MolPort-003-960-024
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-Methoxy-4-vinylphenol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 150.18
Log P RDKit 2.04
Topological polar surface area (Å2) RDKit 29.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.11
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
2-Methoxy-4-vinylphenol
Drug-likeness
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 1
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 0.698637
2-Methoxy-4-vinylphenol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.22
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
2-Methoxy-4-vinylphenol
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001857ENSG00000104321TRPA18989ChEMBL, NPASS