Octanol, acetate, mono((acetyloxy)methyl) deriv.
| Common Name: |
Octanol, acetate, mono((acetyloxy)methyl) deriv. |
| IUPAC Name: |
2-acetyloxynonyl acetate |
| Molecular Formula: |
C13H24O4 |
| SMILES: |
CCCCCCCC(COC(=O)C)OC(=O)C |
| Inchi: |
1S/C13H24O4/c1-4-5-6-7-8-9-13(17-12(3)15)10-16-11(2)14/h13H,4-10H2,1-3H3 |
| Inchi Key: |
FLTHTXOHIZKWMR-UHFFFAOYSA-N |
| Cas No: |
68683-25-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
244.33 |
| Mass (g/mol) |
244.167 |
| Molar Refractivity |
67.17 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
11 |
| Rings |
|
| TPSA |
52.60 |
| Hetero Atoms |
4 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
302.00 to 303.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.85 |
| LogP |
2.842 |
| iLOGP |
3.08 |
| XLOGP3 |
3.49 |
| WLOGP |
2.84 |
| MLOGP |
2.40 |
| ESOL Log S |
-2.83 |
| ESOL Solubility (mg/ml) |
0.363 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.28 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.31 |
| Silicos-IT Solubility (mg/ml) |
0.12 |
| 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) |
-5.31 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.757 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.75 |
| 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 |
