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Hexyl benzoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Hexyl benzoate
IUPAC Name: hexyl benzoate
Molecular Formula: C8H6S4
SMILES: CCCCCCOC(=O)C1=CC=CC=C1
Inchi: 1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
Inchi Key: UUGLJVMIFJNVFH-UHFFFAOYSA-N
Cas No: 6789-88-4

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 23235
Zinc: ZINC2029851
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 230.39
Mass (g/mol) 206.131
Molar Refractivity 60.35
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings 1
TPSA 107.08
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 10
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 272
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 3.424
iLOGP 2.71
XLOGP3 4.05
WLOGP 4.61
MLOGP 2.91
ESOL Log S -4.24
ESOL Solubility (mg/ml) 0.013
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.00
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -3.68
Silicos-IT Solubility (mg/ml) 0.05
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -4.83
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.017
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.117
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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