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Pyruvic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Pyruvic acid
IUPAC Name: 2-oxopropanoic acid
Molecular Formula: C3H4O3
SMILES: CC(=O)C(=O)O
Inchi: 1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
Inchi Key: LCTONWCANYUPML-UHFFFAOYSA-N
Cas No: 127-17-3

Functional Group

Acid
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 1060
Zinc: ZINC1532517
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.06
Mass (g/mol) 88.016
Molar Refractivity 18.51
Net Charge -1
HBD 1
HBA 3
Rt Bonds 1
Rings
TPSA 54.37
Hetero Atoms 3
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 11.00 to 13.00
Boiling Point (°C@760.00mm Hg) 164.00 to 166.00
Vapor Pressure (mmHg@25.00 °C) 0.968
Vapor Density (Air =1) 3
Fraction Csp3 0.33
LogP -0.34
iLOGP 0.25
XLOGP3 -0.33
WLOGP -0.34
MLOGP -0.96
ESOL Log S -0.11
ESOL Solubility (mg/ml) 68
ESOL Solubility (mol/l) 0.773
ESOL Class: esol_class Very soluble
Ali Log S -0.35
Ali Solubility (mg/ml) 39.3
Ali Solubility (mol/l) 0.45
Ali Class Very soluble
Silicos-IT LogSw 0.51
Silicos-IT Solubility (mg/ml) 286
Silicos-IT Solubility (mol/l) 3.25
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.07
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.395
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.967
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