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cis-3-Hexenyl benzoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: cis-3-Hexenyl benzoate
IUPAC Name: [(Z)-hex-3-enyl] benzoate
Molecular Formula: C13H16O2
SMILES: CCC=CCCOC(=O)C1=CC=CC=C1
Inchi: 1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
Inchi Key: BCOXBEHFBZOJJZ-ARJAWSKDSA-N
Cas No: 25152-85-6

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5367706
Zinc: ZINC12402005
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 204.26
Mass (g/mol) 204.115
Molar Refractivity 61.28
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 130.00 @ 5.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1) >1
Fraction Csp3 0.31
LogP 3.2
iLOGP 3.02
XLOGP3 4.04
WLOGP 3.20
MLOGP 3.31
ESOL Log S -3.55
ESOL Solubility (mg/ml) 0.057
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.30
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.78
Silicos-IT Solubility (mg/ml) 0.03
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.68
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.039
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.183
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
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