4-methyl-2-oxopentanoic acid
| Common Name: |
4-methyl-2-oxopentanoic acid |
| IUPAC Name: |
4-methyl-2-oxopentanoic acid |
| Molecular Formula: |
C6H10O3 |
| SMILES: |
CC(C)CC(=O)C(=O)O |
| Inchi: |
1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) |
| Inchi Key: |
BKAJNAXTPSGJCU-UHFFFAOYSA-N |
| Cas No: |
816-66-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
130.14 |
| Mass (g/mol) |
130.063 |
| Molar Refractivity |
32.93 |
| Net Charge |
-1 |
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
54.37 |
| Hetero Atoms |
3 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
8 to 10 |
| Boiling Point (°C@760.00mm Hg) |
170.00 to 171.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.239 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
0.686 |
| iLOGP |
1.06 |
| XLOGP3 |
0.94 |
| WLOGP |
0.69 |
| MLOGP |
0.28 |
| ESOL Log S |
-1.04 |
| ESOL Solubility (mg/ml) |
11.8 |
| ESOL Solubility (mol/l) |
0.091 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.67 |
| Ali Solubility (mg/ml) |
2.79 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.39 |
| Silicos-IT Solubility (mg/ml) |
52.7 |
| Silicos-IT Solubility (mol/l) |
0.41 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.43 |
| Bioavailability Score |
0.85 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.563 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.88 |
| 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 |
