Ethyl (S)-3-hydroxyhexanoate
| Common Name: |
Ethyl (S)-3-hydroxyhexanoate |
| IUPAC Name: |
ethyl (3S)-3-hydroxyhexanoate |
| Molecular Formula: |
C13H20O3 |
| SMILES: |
CCCC(CC(=O)OCC)O |
| Inchi: |
1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1 |
| Inchi Key: |
LYRIITRHDCNUHV-ZETCQYMHSA-N |
| Cas No: |
2305-25-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
224.30 |
| Mass (g/mol) |
160.11 |
| Molar Refractivity |
63.84 |
| Net Charge |
|
| HBD |
2 |
| HBA |
3 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
57.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
85.00 to 90.00 @ 10.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.006 |
| Vapor Density (Air =1) |
5.5 |
| Fraction Csp3 |
0.62 |
| LogP |
1.101 |
| iLOGP |
2.06 |
| XLOGP3 |
0.55 |
| WLOGP |
1.60 |
| MLOGP |
1.14 |
| ESOL Log S |
-1.45 |
| ESOL Solubility (mg/ml) |
8.05 |
| ESOL Solubility (mol/l) |
0.036 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.33 |
| Ali Solubility (mg/ml) |
10.5 |
| Ali Solubility (mol/l) |
0.05 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.71 |
| Silicos-IT Solubility (mg/ml) |
4.38 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.28 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.423 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.833 |
| 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 |
