Methyl R-3-acetoxyhexanoate
| Common Name: |
Methyl R-3-acetoxyhexanoate |
| IUPAC Name: |
methyl (3R)-3-acetyloxyhexanoate |
| Molecular Formula: |
C11H20O3 |
| SMILES: |
CCCC(CC(=O)OC)OC(=O)C |
| Inchi: |
1S/C9H16O4/c1-4-5-8(13-7(2)10)6-9(11)12-3/h8H,4-6H2,1-3H3/t8-/m1/s1 |
| Inchi Key: |
ODICPWSNEYHYSJ-MRVPVSSYSA-N |
| Cas No: |
77118-93-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
200.27 |
| Mass (g/mol) |
188.105 |
| Molar Refractivity |
56.48 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
9 |
| Rings |
|
| TPSA |
43.37 |
| Hetero Atoms |
4 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
55.00 @ 0.70 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.988 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.82 |
| LogP |
1.281 |
| iLOGP |
2.86 |
| XLOGP3 |
2.22 |
| WLOGP |
2.48 |
| MLOGP |
1.88 |
| ESOL Log S |
-1.89 |
| ESOL Solubility (mg/ml) |
2.6 |
| ESOL Solubility (mol/l) |
0.013 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.77 |
| Ali Solubility (mg/ml) |
0.34 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.13 |
| Silicos-IT Solubility (mg/ml) |
0.15 |
| 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) |
-5.95 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.425 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.739 |
| 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 |
