Sodium 4-methyl-2-oxovalerate
| Common Name: |
Sodium 4-methyl-2-oxovalerate |
| IUPAC Name: |
sodium;4-methyl-2-oxopentanoate |
| Molecular Formula: |
C6H12O6 |
| SMILES: |
CC(C)CC(=O)C(=O)[O-].[Na+] |
| Inchi: |
1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1 |
| Inchi Key: |
IXFAZKRLPPMQEO-UHFFFAOYSA-M |
| Cas No: |
4502-00-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
180.16 |
| Mass (g/mol) |
152.045 |
| Molar Refractivity |
35.74 |
| Net Charge |
-1 |
| HBD |
4 |
| HBA |
6 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
99.38 |
| Hetero Atoms |
3 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
275.00 |
| Boiling Point (°C@760.00mm Hg) |
190.00 to 191.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.239 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
0.686 |
| iLOGP |
0.68 |
| XLOGP3 |
-3.07 |
| WLOGP |
-2.60 |
| MLOGP |
-2.35 |
| ESOL Log S |
1.11 |
| ESOL Solubility (mg/ml) |
2320 |
| ESOL Solubility (mol/l) |
12.9 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
1.55 |
| Ali Solubility (mg/ml) |
6360 |
| Ali Solubility (mol/l) |
35.3 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
1.04 |
| Silicos-IT Solubility (mg/ml) |
1990 |
| Silicos-IT Solubility (mol/l) |
11.1 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-9.58 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.465 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.63 |
| 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 |
