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Oleyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Oleyl acetate
IUPAC Name: [(Z)-octadec-9-enyl] acetate
Molecular Formula: C20H38O2
SMILES: CCCCCCCCC=CCCCCCCCCOC(=O)C
Inchi: 1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h10-11H,3-9,12-19H2,1-2H3/b11-10-
Inchi Key: GYGAZRPDUOHMAF-KHPPLWFESA-N
Cas No: 693-80-1

Functional Group

Alkene
Esters

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 5363289
Zinc: ZINC59725366
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 310.51
Mass (g/mol) 310.287
Molar Refractivity 99.06
Net Charge
HBD
HBA 2
Rt Bonds 17
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 22
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 395.00 to 396.00
Vapor Pressure (mmHg@25.00 °C) 0.000001
Vapor Density (Air =1)
Fraction Csp3 0.85
LogP 6.587
iLOGP 5.34
XLOGP3 7.90
WLOGP 6.59
MLOGP 5.03
ESOL Log S -5.62
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -8.30
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.49
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -2.59
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.885
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.968
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0