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Propyl pyruvate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Propyl pyruvate
IUPAC Name: propyl 2-oxopropanoate
Molecular Formula: C17H34
SMILES: CCCOC(=O)C(=O)C
Inchi: 1S/C6H10O3/c1-3-4-9-6(8)5(2)7/h3-4H2,1-2H3
Inchi Key: ILPVOWZUBFRIAX-UHFFFAOYSA-N
Cas No: 20279-43-0

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 523918
Zinc: ZINC2569242
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 238.45
Mass (g/mol) 130.063
Molar Refractivity 83.36
Net Charge
HBD
HBA 0
Rt Bonds 13
Rings
TPSA 0.00
Hetero Atoms 2
Heavy Atoms 17
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 168.00 to 169.00
Vapor Pressure (mmHg@25.00 °C) 1.542
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 1.986
iLOGP 4.88
XLOGP3 8.49
WLOGP 6.65
MLOGP 6.54
ESOL Log S -5.81
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -8.36
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.01
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -1.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.597
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.038
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