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Nonyl octanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Nonyl octanoate
IUPAC Name: nonyl octanoate
Molecular Formula: C10H12O2
SMILES: CCCCCCCCCOC(=O)CCCCCCC
Inchi: 1S/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3
Inchi Key: HSGQXSBXGSRINJ-UHFFFAOYSA-N
Cas No: 7786-48-3

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: 589365
Zinc: ZINC86047262
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.20
Mass (g/mol) 270.256
Molar Refractivity 45.89
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 315.00 
Vapor Pressure (mmHg@25.00 °C) 0.000321
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 5.641
iLOGP 2.20
XLOGP3 1.76
WLOGP 1.80
MLOGP 1.85
ESOL Log S -2.27
ESOL Solubility (mg/ml) 0.88
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -1.77
Ali Solubility (mg/ml) 2.82
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.62
Silicos-IT Solubility (mg/ml) 0.39
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) -6.05
Bioavailability Score 0.55
Caco2
Human Intestinal Absorption
Plasm Protein Binding
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis
Acute Oral Toxicity
Carcinogenicity (Binary)
Carcinogenicity (Trinary) null
Eye Irritation
Hepatotoxicity
Androgen Receptor Binding
Aromatase Binding
Estrogen Receptor Binding
Glucocorticoid Receptor Binding
Thyroid Receptor Binding
BRCP inhibitor
BSEP inhibitor
OATP1B1 inhibitor
OATP1B3 inhibitor
OATP2B1 inhibitor
OCT1 inhibitor
OCT2 inhibitor