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Phenethyl benzoate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Phenethyl benzoate
IUPAC Name: 2-phenylethyl benzoate
Molecular Formula: C15H14O2
SMILES: C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2
Inchi: 1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
Inchi Key: OSORMYZMWHVFOZ-UHFFFAOYSA-N
Cas No: 94-47-3

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: 7194
Zinc: ZINC410077
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 226.27
Mass (g/mol) 226.099
Molar Refractivity 67.02
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) 330.00 to 332.00
Vapor Pressure (mmHg@25.00 °C) 0.000034
Vapor Density (Air =1)
Fraction Csp3 0.13
LogP 3.086
iLOGP 2.69
XLOGP3 4.01
WLOGP 3.09
MLOGP 3.67
ESOL Log S -3.96
ESOL Solubility (mg/ml) 0.025
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.26
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately 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) -4.83
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.862
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.19
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0