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-phen ylethanol, 2-phenethanol, 2-phenethyl alcohol, 2-phenylethan-1-ol, 2-phenylethanol, 2-phenylethanol *, 2-phenylethyl alcohol, 2-phenylethyl-alcohol, b-phenylethanol, beta-phenethyl-alcohol, beta-phenylethyl alcohol, j-phenylethylalcohol, mellol, phenethyl alcohol, phenyl ethyl alcohol, phenylethanol, phenylethanol,2, phenylethyl alcohol, phenylethyl alkohol, β-phenylethyl alcohol
External chemical identifiers:
CID:6054; ChEMBL:CHEMBL448500; 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 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 0.625
2-Phenylethanol
ADMET 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 0.0
Number of Brenk structural alerts SwissADME 0.0
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
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000275216TAAR1855
ENSP00000306606ADH1B900
ENSP00000378359ADH6912
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.