Ethyl 2-hydroxy-3-methylpentanoate
| Common Name: |
Ethyl 2-hydroxy-3-methylpentanoate |
| IUPAC Name: |
ethyl 2-hydroxy-3-methylpentanoate |
| Molecular Formula: |
C11H20O |
| SMILES: |
CCC(C)C(C(=O)OCC)O |
| Inchi: |
1S/C8H16O3/c1-4-6(3)7(9)8(10)11-5-2/h6-7,9H,4-5H2,1-3H3 |
| Inchi Key: |
TXLBCYISDOYPIH-UHFFFAOYSA-N |
| Cas No: |
24323-38-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
168.28 |
| Mass (g/mol) |
160.11 |
| Molar Refractivity |
55.20 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
7 |
| Rings |
|
| TPSA |
20.23 |
| Hetero Atoms |
3 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
204.00 to 206.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.097 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.64 |
| LogP |
0.956 |
| iLOGP |
2.94 |
| XLOGP3 |
3.41 |
| WLOGP |
3.06 |
| MLOGP |
2.88 |
| ESOL Log S |
-2.57 |
| ESOL Solubility (mg/ml) |
0.453 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.51 |
| Ali Solubility (mg/ml) |
0.05 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.29 |
| Silicos-IT Solubility (mg/ml) |
0.86 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.91 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.561 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.29 |
| 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 |
