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Benzyl benzoate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Benzyl benzoate
IUPAC Name: benzyl benzoate
Molecular Formula: C14H12O2
SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
Inchi: 1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
Inchi Key: SESFRYSPDFLNCH-UHFFFAOYSA-N
Cas No: 120-51-4

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: 2345
Zinc: ZINC1021
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 212.24
Mass (g/mol) 212.084
Molar Refractivity 62.21
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 12
Melting Point (°C) 18.00 to 21.00
Boiling Point (°C@760.00mm Hg) 323.00 to 324.00
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1) 7.3
Fraction Csp3 0.07
LogP 3.044
iLOGP 2.68
XLOGP3 3.97
WLOGP 2.89
MLOGP 3.41
ESOL Log S -3.95
ESOL Solubility (mg/ml) 0.024
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.22
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.01
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) -4.78
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.778
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.423
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
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