Propanoic acid, 2-hydroxy-, butyl ester, (2S)-
| Common Name: |
Propanoic acid, 2-hydroxy-, butyl ester, (2S)- |
| IUPAC Name: |
butyl (2S)-2-hydroxypropanoate |
| Molecular Formula: |
C10H18O2 |
| SMILES: |
CCCCOC(=O)C(C)O |
| Inchi: |
1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3/t6-/m0/s1 |
| Inchi Key: |
MRABAEUHTLLEML-LURJTMIESA-N |
| Cas No: |
34451-19-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
170.25 |
| Mass (g/mol) |
146.094 |
| Molar Refractivity |
49.35 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
3 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-28 |
| Boiling Point (°C@760.00mm Hg) |
185.00 to 187.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.156 |
| Vapor Density (Air =1) |
4 |
| Fraction Csp3 |
0.90 |
| LogP |
0.71 |
| iLOGP |
2.56 |
| XLOGP3 |
2.72 |
| WLOGP |
2.66 |
| MLOGP |
2.19 |
| ESOL Log S |
-2.28 |
| ESOL Solubility (mg/ml) |
0.895 |
| ESOL Solubility (mol/l) |
0.005 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.93 |
| Ali Solubility (mg/ml) |
0.2 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.79 |
| Silicos-IT Solubility (mg/ml) |
0.27 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.41 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.872 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.246 |
| 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 |
