3-Acetyloxynonyl acetate;nonane-1,3-diol
| Common Name: |
3-Acetyloxynonyl acetate;nonane-1,3-diol |
| IUPAC Name: |
3-acetyloxynonyl acetate;nonane-1,3-diol |
| Molecular Formula: |
C14H20N4 |
| SMILES: |
CCCCCCC(CCO)O.CCCCCCC(CCOC(=O)C)OC(=O)C |
| Inchi: |
1S/C13H24O4.C9H20O2/c1-4-5-6-7-8-13(17-12(3)15)9-10-16-11(2)14;1-2-3-4-5-6-9(11)7-8-10/h13H,4-10H2,1-3H3;9-11H,2-8H2,1H3 |
| Inchi Key: |
PZOJUYLXTFBHNU-UHFFFAOYSA-N |
| Cas No: |
1322-17-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
244.34 |
| Mass (g/mol) |
404.314 |
| Molar Refractivity |
73.54 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
51.56 |
| Hetero Atoms |
|
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
265 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.43 |
| LogP |
|
| iLOGP |
3.43 |
| XLOGP3 |
2.03 |
| WLOGP |
2.69 |
| MLOGP |
0.29 |
| ESOL Log S |
-3.00 |
| ESOL Solubility (mg/ml) |
0.247 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.74 |
| Ali Solubility (mg/ml) |
0.44 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.79 |
| Silicos-IT Solubility (mg/ml) |
0.4 |
| 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) |
-6.35 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.694 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.02 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| 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 |
