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Isoamyl pyruvate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isoamyl pyruvate
IUPAC Name: 3-methylbutyl 2-oxopropanoate
Molecular Formula: C8H14O3
SMILES: CC(C)CCOC(=O)C(=O)C
Inchi: 1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3
Inchi Key: LBKWGGFVEDOVEP-UHFFFAOYSA-N
Cas No: 7779-72-8

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 537682
Zinc: ZINC2561201
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 158.19
Mass (g/mol) 158.094
Molar Refractivity 42.05
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 185.00 
Vapor Pressure (mmHg@25.00 °C) 0.253
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 1.165
iLOGP 2.05
XLOGP3 1.69
WLOGP 1.16
MLOGP 0.97
ESOL Log S -1.56
ESOL Solubility (mg/ml) 4.4
ESOL Solubility (mol/l) 0.028
ESOL Class: esol_class Very soluble
Ali Log S -2.22
Ali Solubility (mg/ml) 0.96
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.52
Silicos-IT Solubility (mg/ml) 4.72
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.07
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.842
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.749
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