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Ethyl valerate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Ethyl valerate
IUPAC Name: ethyl pentanoate
Molecular Formula: C7H14O2
SMILES: CCCCC(=O)OCC
Inchi: 1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
Inchi Key: ICMAFTSLXCXHRK-UHFFFAOYSA-N
Cas No: 539-82-2

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 10882
Zinc: ZINC1648285
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 130.18
Mass (g/mol) 130.099
Molar Refractivity 37.05
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -91.2
Boiling Point (°C@760.00mm Hg) 144.00 to 145.00
Vapor Pressure (mmHg@25.00 °C) 4.745
Vapor Density (Air =1) 4.4
Fraction Csp3 0.86
LogP 1.74
iLOGP 2.45
XLOGP3 2.19
WLOGP 1.74
MLOGP 1.63
ESOL Log S -1.70
ESOL Solubility (mg/ml) 2.62
ESOL Solubility (mol/l) 0.02
ESOL Class: esol_class Very soluble
Ali Log S -2.38
Ali Solubility (mg/ml) 0.55
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.93
Silicos-IT Solubility (mg/ml) 1.55
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.54
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.507
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.6
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