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Octyl isovalerate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

General Information

Common Name: Octyl isovalerate
IUPAC Name: octyl 3-methylbutanoate
Molecular Formula: C13H26O2
SMILES: CCCCCCCCOC(=O)CC(C)C
Inchi: 1S/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3
Inchi Key: FUBGRVHGQADOJI-UHFFFAOYSA-N
Cas No: 7786-58-5

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 228769
Zinc: ZINC1584039
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 214.34
Mass (g/mol) 214.193
Molar Refractivity 65.89
Net Charge
HBD
HBA 2
Rt Bonds 10
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 249.00 to 251.00
Vapor Pressure (mmHg@25.00 °C) 0.024
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP 3.936
iLOGP 3.78
XLOGP3 4.68
WLOGP 3.94
MLOGP 3.42
ESOL Log S -3.46
ESOL Solubility (mg/ml) 0.075
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.96
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.03
Silicos-IT Solubility (mg/ml) 0.02
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) -4.28
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.903
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.896
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