Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate
| Common Name: |
Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate |
| IUPAC Name: |
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate |
| Molecular Formula: |
C26H48O4 |
| SMILES: |
CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C |
| Inchi: |
1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3 |
| Inchi Key: |
HORIEOQXBKUKGQ-UHFFFAOYSA-N |
| Cas No: |
166412-78-8 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
2 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
424.66 |
| Mass (g/mol) |
424.355 |
| Molar Refractivity |
127.55 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
18 |
| Rings |
1 |
| TPSA |
52.60 |
| Hetero Atoms |
4 |
| Heavy Atoms |
30 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
224 (COC) |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.92 |
| LogP |
7.092 |
| iLOGP |
5.29 |
| XLOGP3 |
8.85 |
| WLOGP |
7.09 |
| MLOGP |
5.00 |
| ESOL Log S |
-6.86 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Poorly soluble |
| Ali Log S |
-9.84 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-6.87 |
| 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 |
1 |
| Log Kp (cm/s) |
-2.61 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.016 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.357 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
