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2-Oxobutyric acid

Odors

Receptor Interaction

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

General Information

Common Name: 2-Oxobutyric acid
IUPAC Name: 2-Oxobutyric acid
Molecular Formula: C4H6O3
SMILES: CCC(=O)C(=O)O
Inchi: 1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
Inchi Key: TYEYBOSBBBHJIV-UHFFFAOYSA-N
Cas No: 600-18-0

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: 58
Zinc: ZINC1532540
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.09
Mass (g/mol) 102.032
Molar Refractivity 23.31
Net Charge -1
HBD 1
HBA 3
Rt Bonds 2
Rings
TPSA 54.37
Hetero Atoms 3
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 33
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 0.482
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 0.05
iLOGP 0.46
XLOGP3 0.14
WLOGP 0.05
MLOGP -0.50
ESOL Log S -0.43
ESOL Solubility (mg/ml) 38
ESOL Solubility (mol/l) 0.372
ESOL Class: esol_class Very soluble
Ali Log S -0.84
Ali Solubility (mg/ml) 14.8
Ali Solubility (mol/l) 0.15
Ali Class Very soluble
Silicos-IT LogSw 0.08
Silicos-IT Solubility (mg/ml) 123
Silicos-IT Solubility (mol/l) 1.21
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.82
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.104
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.946
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