Ethyl 2-hydroxy-2-methylbutanoate
| Common Name: |
Ethyl 2-hydroxy-2-methylbutanoate |
| IUPAC Name: |
ethyl 2-hydroxy-2-methylbutanoate |
| Molecular Formula: |
C7H14O3 |
| SMILES: |
CCC(C)(C(=O)OCC)O |
| Inchi: |
1S/C7H14O3/c1-4-7(3,9)6(8)10-5-2/h9H,4-5H2,1-3H3 |
| Inchi Key: |
KIYWRWLZHQZKKD-UHFFFAOYSA-N |
| Cas No: |
77-70-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
146.18 |
| Mass (g/mol) |
146.094 |
| Molar Refractivity |
38.25 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
46.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
169.00 to 170.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.505 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.86 |
| LogP |
0.71 |
| iLOGP |
2.02 |
| XLOGP3 |
0.95 |
| WLOGP |
0.71 |
| MLOGP |
0.75 |
| ESOL Log S |
-1.08 |
| ESOL Solubility (mg/ml) |
12.1 |
| ESOL Solubility (mol/l) |
0.083 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.51 |
| Ali Solubility (mg/ml) |
4.47 |
| Ali Solubility (mol/l) |
0.03 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.99 |
| Silicos-IT Solubility (mg/ml) |
14.9 |
| Silicos-IT Solubility (mol/l) |
0.1 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.52 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.263 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.356 |
| 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 |
