Bis(2-ethylhexyl) adipate
| Common Name: |
Bis(2-ethylhexyl) adipate |
| IUPAC Name: |
bis(2-ethylhexyl) hexanedioate |
| Molecular Formula: |
C22H42O4 |
| SMILES: |
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC |
| Inchi: |
1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 |
| Inchi Key: |
SAOKZLXYCUGLFA-UHFFFAOYSA-N |
| Cas No: |
103-23-1 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
370.57 |
| Mass (g/mol) |
370.308 |
| Molar Refractivity |
110.44 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
19 |
| Rings |
|
| TPSA |
52.60 |
| Hetero Atoms |
|
| Heavy Atoms |
26 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-67.8 |
| Boiling Point (°C@760.00mm Hg) |
416.00 to 418.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.91 |
| LogP |
|
| iLOGP |
5.46 |
| XLOGP3 |
6.84 |
| WLOGP |
6.07 |
| MLOGP |
4.55 |
| ESOL Log S |
-5.19 |
| ESOL Solubility (mg/ml) |
0.002 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-7.75 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-6.52 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-3.70 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.785 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.917 |
| 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 |
