IMPPAT Phytochemical information: 
Methyleugenol
Methyleugenol
Summary

SMILES: C=CCc1ccc(c(c1)OC)OC
InChI: InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
InChIKey: ZYEMGPIYFIJGTP-UHFFFAOYSA-N
DeepSMILES: C=CCcccccc6)OC)))OC
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: C=CC; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Methoxybenzenes
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenylpropanoids (C6-C3)
NP Classifier Class: Cinnamic acids and derivatives
Synonymous chemical names:
methyl eugenol*, eugenol methylether, 1,2-dimethoxy-4-allyl-benzene, methyl euganol, eugenol-methyl-ether, meth yleugenol, methyleujenol, metyl eugenol, Methyl eugenol, methyl eugenyl ether, methyleugenol, methyl eugenol, *methyleugenol, methyl eugenol4, methyl eugenol, methyl-eugenol, eugenol methyl ether, Methyleugenol, Eugenol methyl ether, met h yleugenol, 3,4-dimethoxy-allyl-benzene
External chemical identifiers:
CID:CID_7127; ChEMBL:CHEMBL108861; ChEBI:CHEBI:4918; ZINC:ZINC000000388674; FDASRS:29T9VA6R7M; SureChEMBL:SCHEMBL113794; MolPort-000-154-691
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Methyleugenol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 178.23
Log P RDKit 2.43
Topological polar surface area (Å2) RDKit 18.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 13
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 3
Shape complexity RDKit 0.27
Number of rotatable bonds RDKit 4
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
Methyleugenol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.66
Methyleugenol
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 -5.60
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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
Methyleugenol
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000311469GSTM1700
ENSP00000335620GSTA1700
ENSP00000381607GSTP1700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.