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Prenyl benzoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Prenyl benzoate
IUPAC Name: 3-methylbut-2-enyl benzoate
Molecular Formula: C8H14O2
SMILES: CC(=CCOC(=O)C1=CC=CC=C1)C
Inchi: 1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
Inchi Key: INVWRXWYYVMFQC-UHFFFAOYSA-N
Cas No: 5205-11--8

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 21265
Zinc: ZINC2037372
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 190.099
Molar Refractivity 40.23
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings 1
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 280.00 to 281.00
Vapor Pressure (mmHg@25.00 °C) 0.004
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 2.81
iLOGP 1.70
XLOGP3 2.26
WLOGP 2.04
MLOGP 1.57
ESOL Log S -2.01
ESOL Solubility (mg/ml) 1.38
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -2.68
Ali Solubility (mg/ml) 0.3
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.07
Silicos-IT Solubility (mg/ml) 12.1
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.56
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.844
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.143
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
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