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Benzyl phenylacetate

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: Benzyl phenylacetate
IUPAC Name: benzyl 2-phenylacetate
Molecular Formula: C15H14O2
SMILES: C1=CC=C(C=C1)CC(=O)OCC2=CC=CC=C2
Inchi: 1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2
Inchi Key: MIYFJEKZLFWKLZ-UHFFFAOYSA-N
Cas No: 102-16-9

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 60999
Zinc: ZINC394557
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 226.27
Mass (g/mol) 226.099
Molar Refractivity 66.79
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 17
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 318.00 to 320.00
Vapor Pressure (mmHg@25.00 °C) 0.00012
Vapor Density (Air =1)
Fraction Csp3 0.13
LogP 2.973
iLOGP 2.31
XLOGP3 3.20
WLOGP 2.82
MLOGP 3.40
ESOL Log S -3.45
ESOL Solubility (mg/ml) 0.08
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.42
Ali Solubility (mg/ml) 0.09
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.42
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.41
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.901
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.387
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0