Bis(2-ethylhexyl) azelate
| Common Name: |
Bis(2-ethylhexyl) azelate |
| IUPAC Name: |
bis(2-ethylhexyl) nonanedioate |
| Molecular Formula: |
C25H48O4 |
| SMILES: |
CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC |
| Inchi: |
1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3 |
| Inchi Key: |
ZDWGXBPVPXVXMQ-UHFFFAOYSA-N |
| Cas No: |
103-24-2 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
2 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
412.65 |
| Mass (g/mol) |
412.355 |
| Molar Refractivity |
124.86 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
22 |
| Rings |
|
| TPSA |
52.60 |
| Hetero Atoms |
4 |
| Heavy Atoms |
29 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-78 |
| Boiling Point (°C@760.00mm Hg) |
416.97 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.92 |
| LogP |
7.236 |
| iLOGP |
5.46 |
| XLOGP3 |
8.09 |
| WLOGP |
7.24 |
| MLOGP |
5.18 |
| ESOL Log S |
-6.04 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Poorly soluble |
| Ali Log S |
-9.05 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-7.70 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.07 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.88 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.906 |
| 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 |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
