3-methyl-2-oxobutanoic acid
| Common Name: |
3-methyl-2-oxobutanoic acid |
| IUPAC Name: |
2-oxobutanoic acid |
| Molecular Formula: |
C5H8O3 |
| SMILES: |
CC(C)C(=O)C(=O)O |
| Inchi: |
1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) |
| Inchi Key: |
QHKABHOOEWYVLI-UHFFFAOYSA-N |
| Cas No: |
759-05-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
116.12 |
| Mass (g/mol) |
116.047 |
| Molar Refractivity |
28.12 |
| Net Charge |
-1 |
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
54.37 |
| Hetero Atoms |
3 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
31.5 |
| Boiling Point (°C@760.00mm Hg) |
170.00 to 171.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.732 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.60 |
| LogP |
0.296 |
| iLOGP |
0.77 |
| XLOGP3 |
0.71 |
| WLOGP |
0.30 |
| MLOGP |
-0.09 |
| ESOL Log S |
-0.88 |
| ESOL Solubility (mg/ml) |
15.5 |
| ESOL Solubility (mol/l) |
0.133 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.43 |
| Ali Solubility (mg/ml) |
4.32 |
| Ali Solubility (mol/l) |
0.04 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
0.03 |
| Silicos-IT Solubility (mg/ml) |
124 |
| Silicos-IT Solubility (mol/l) |
1.07 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.50 |
| Bioavailability Score |
0.85 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.605 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.697 |
| 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 |
