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Benzyl laurate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Benzyl laurate
IUPAC Name: benzyl dodecanoate
Molecular Formula: C19H30O2
SMILES: CCCCCCCCCCCC(=O)OCC1=CC=CC=C1
Inchi: 1S/C19H30O2/c1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3
Inchi Key: QNRYOQRUGRVBRL-UHFFFAOYSA-N
Cas No: 140-25-0

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 0
Veber Violations 1
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 8791
Zinc: ZINC85659459
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 290.44
Mass (g/mol) 290.225
Molar Refractivity 90.38
Net Charge
HBD
HBA 2
Rt Bonds 13
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 21
Aromatic Heavy Atoms 6
Melting Point (°C) 8.00 to 9.00
Boiling Point (°C@760.00mm Hg) 369.00 to 370.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.63
LogP 5.651
iLOGP 4.07
XLOGP3 6.77
WLOGP 5.50
MLOGP 4.61
ESOL Log S -5.26
ESOL Solubility (mg/ml) 0.002
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.13
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.92
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.26
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.919
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.892
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0