IMPPAT Phytochemical information: 
2-Phenylethanol
2-Phenylethanol
Summary

SMILES: OCCc1ccccc1
InChI: InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey: WRMNZCZEMHIOCP-UHFFFAOYSA-N
DeepSMILES: OCCcccccc6
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenylethanoids (C6-C2)
NP Classifier Class: Phenylethanoids
Synonymous chemical names:
2-phenylethanol *, phenylethanol, beta-phenethyl-alcohol, phenylethyl alkohol, phenylethyl alcohol, 2-phenylethyl alcohol, 2-phenethanol, Phenyl ethyl alcohol, Phenylethanol, j-phenylethylalcohol, beta-phenylethyl alcohol, 2-phenylethan-1-ol, 2-Phenethyl alcohol, 2-phenylethyl-alcohol, b-phenylethanol, phenyl ethyl alcohol, mellol, 2-phen ylethanol, Phenylethyl Alcohol, 2-phenylethanol, Phenethyl alcohol, phenylethanol,2, β-phenylethyl alcohol, phenethyl alcohol
External chemical identifiers:
CID:CID_6054; ChEMBL:CHEMBL448500; ChEBI:CHEBI:49000; ZINC:ZINC000000895934; FDASRS:ML9LGA7468; SureChEMBL:SCHEMBL1838; MolPort-000-872-041
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-Phenylethanol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 122.17
Log P RDKit 1.22
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 8
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 1
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 6
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.25
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-Phenylethanol
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 3
Ghose rule RDKit Failed
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 0.62
2-Phenylethanol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.08
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-Phenylethanol
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000306606ADH1B900
ENSP00000378359ADH6912
ENSP00000275216TAAR1855
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.