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3-Hydroxypyruvic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3-Hydroxypyruvic acid
IUPAC Name: 3-hydroxy-2-oxopropanoic acid
Molecular Formula: C3H4O4
SMILES: C(C(=O)C(=O)O)O
Inchi: 1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)
Inchi Key: HHDDCCUIIUWNGJ-UHFFFAOYSA-N
Cas No: 1113-60-6

Functional Group

Acid
Alcohols
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 964
Zinc: ZINC1532558
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 104.06
Mass (g/mol) 104.011
Molar Refractivity 19.67
Net Charge -1
HBD 2
HBA 4
Rt Bonds 2
Rings
TPSA 74.60
Hetero Atoms 4
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 82.4
Boiling Point (°C@760.00mm Hg) 257
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP -1.368
iLOGP -0.18
XLOGP3 -0.98
WLOGP -1.37
MLOGP -1.81
ESOL Log S 0.26
ESOL Solubility (mg/ml) 191
ESOL Solubility (mol/l) 1.84
ESOL Class: esol_class Highly soluble
Ali Log S -0.10
Ali Solubility (mg/ml) 82.5
Ali Solubility (mol/l) 0.79
Ali Class Very soluble
Silicos-IT LogSw 1.04
Silicos-IT Solubility (mg/ml) 1140
Silicos-IT Solubility (mol/l) 11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.63
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.021
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.616
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