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Phenethyl octanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Phenethyl octanoate
IUPAC Name: 2-phenylethyl octanoate
Molecular Formula: C16H24O2
SMILES: CCCCCCCC(=O)OCCC1=CC=CC=C1
Inchi: 1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3
Inchi Key: ASETYIALRXDVDF-UHFFFAOYSA-N
Cas No: 5457-70-5

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 229888
Zinc: ZINC1608733
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 248.36
Mass (g/mol) 248.178
Molar Refractivity 75.96
Net Charge
HBD
HBA 2
Rt Bonds 10
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 18
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 295.00 to 296.00  
Vapor Pressure (mmHg@25.00 °C) 0.000107
Vapor Density (Air =1)
Fraction Csp3 0.56
LogP 4.133
iLOGP 3.37
XLOGP3 5.13
WLOGP 4.13
MLOGP 3.90
ESOL Log S -4.20
ESOL Solubility (mg/ml) 0.016
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.43
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.72
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.86
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.799
Carcinogenicity (Binary) 1
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