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Ethyl nonanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl nonanoate
IUPAC Name: ethyl nonanoate
Molecular Formula: C6H8N2
SMILES: CCCCCCCCC(=O)OCC
Inchi: 1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3
Inchi Key: BYEVBITUADOIGY-UHFFFAOYSA-N
Cas No: 123-29-5

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 31251
Zinc: ZINC1648317
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 108.14
Mass (g/mol) 186.162
Molar Refractivity 31.96
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) -45.00 to -44.00
Boiling Point (°C@760.00mm Hg) 228.00 to 229.00
Vapor Pressure (mmHg@25.00 °C) 0.116
Vapor Density (Air =1) 6.4
Fraction Csp3 0.33
LogP 3.3
iLOGP 1.57
XLOGP3 0.63
WLOGP 1.09
MLOGP -0.14
ESOL Log S -1.46
ESOL Solubility (mg/ml) 3.73
ESOL Solubility (mol/l) 0.035
ESOL Class: esol_class Very soluble
Ali Log S -0.75
Ali Solubility (mg/ml) 19.4
Ali Solubility (mol/l) 0.18
Ali Class Very soluble
Silicos-IT LogSw -2.36
Silicos-IT Solubility (mg/ml) 0.47
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) -6.51
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.767
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.496
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 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0