IMPPAT Phytochemical information: 
Phenethyl phenylacetate

Phenethyl phenylacetate
Summary

SMILES: O=C(Cc1ccccc1)OCCc1ccccc1
InChI: InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKey: ZOZIRNMDEZKZHM-UHFFFAOYSA-N
DeepSMILES: O=CCcccccc6)))))))OCCcccccc6
Scaffold Graph/Node/Bond level: O=C(Cc1ccccc1)OCCc1ccccc1
Scaffold Graph/Node level: OC(CC1CCCCC1)OCCC1CCCCC1
Scaffold Graph level: CC(CCCC1CCCCC1)CC1CCCCC1
Functional groups: COC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
2-phenylethyl phenyl acetate, 2-Phenylethyl phenylacetate
External chemical identifiers:
CID:CID_7601; ChEMBL:CHEMBL3183441; ChEBI:CHEBI:173735; ZINC:ZINC000000393780; FDASRS:5J5OJ7GH15; SureChEMBL:SCHEMBL245747; MolPort-003-960-044
Chemical structure download


Phenethyl phenylacetate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 240.3
Log P RDKit 3.02
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 18
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 13
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.19
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
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 2


Phenethyl phenylacetate
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 0
Ghose filter RDKit Passed
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 0.750865


Phenethyl phenylacetate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.02
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 Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


Phenethyl phenylacetate
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_000968ENSG00000109320NFKB14790NPASS