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cis-3-Hexenyl pyruvate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: cis-3-Hexenyl pyruvate
IUPAC Name: [(Z)-hex-3-enyl] 2-oxopropanoate
Molecular Formula: C9H14O3
SMILES: CCC=CCCOC(=O)C(=O)C
Inchi: 1S/C9H14O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5H,3,6-7H2,1-2H3/b5-4-
Inchi Key: LKNXTZXOBHAYSR-PLNGDYQASA-N
Cas No: 68133-76-6

Functional Group

Alkene
Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 5363291
Zinc: ZINC14438727
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.21
Mass (g/mol) 170.094
Molar Refractivity 46.39
Net Charge
HBD
HBA 3
Rt Bonds 6
Rings
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 65.00 @ 0.10 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.054
Vapor Density (Air =1) >1
Fraction Csp3 0.56
LogP 1.475
iLOGP 2.37
XLOGP3 1.77
WLOGP 1.47
MLOGP 1.19
ESOL Log S -1.61
ESOL Solubility (mg/ml) 4.14
ESOL Solubility (mol/l) 0.024
ESOL Class: esol_class Very soluble
Ali Log S -2.30
Ali Solubility (mg/ml) 0.86
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.59
Silicos-IT Solubility (mg/ml) 4.36
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) -6.08
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.859
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.268
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