[(2S)-2-Hydroxy-2-phenylethyl] butanoate
| Common Name: |
[(2S)-2-Hydroxy-2-phenylethyl] butanoate |
| IUPAC Name: |
[(2S)-2-hydroxy-2-phenylethyl] butanoate |
| Molecular Formula: |
C11H18O2 |
| SMILES: |
CCCC(=O)OCC(C1=CC=CC=C1)O |
| Inchi: |
1S/C12H16O3/c1-2-6-12(14)15-9-11(13)10-7-4-3-5-8-10/h3-5,7-8,11,13H,2,6,9H2,1H3/t11-/m1/s1 |
| Inchi Key: |
JJRRVTIPKOPPKI-LLVKDONJSA-N |
| Cas No: |
115482-83-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
182.26 |
| Mass (g/mol) |
208.11 |
| Molar Refractivity |
52.05 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
3 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
334.00 to 335.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00333 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.91 |
| LogP |
2.063 |
| iLOGP |
2.34 |
| XLOGP3 |
2.92 |
| WLOGP |
2.23 |
| MLOGP |
2.48 |
| ESOL Log S |
-2.81 |
| ESOL Solubility (mg/ml) |
0.283 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.13 |
| Ali Solubility (mg/ml) |
0.13 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.86 |
| Silicos-IT Solubility (mg/ml) |
2.53 |
| 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) |
-5.34 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.66 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.65 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
