Diethyl 1,4-cyclohexanedicarboxylate
| Common Name: |
Diethyl 1,4-cyclohexanedicarboxylate |
| IUPAC Name: |
diethyl cyclohexane-1,4-dicarboxylate |
| Molecular Formula: |
C6H7NS |
| SMILES: |
CCOC(=O)C1CCC(CC1)C(=O)OCC |
| Inchi: |
1S/C12H20O4/c1-3-15-11(13)9-5-7-10(8-6-9)12(14)16-4-2/h9-10H,3-8H2,1-2H3 |
| Inchi Key: |
KRJHRNUTLDTSKY-UHFFFAOYSA-N |
| Cas No: |
72903-27-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
125.19 |
| Mass (g/mol) |
228.136 |
| Molar Refractivity |
37.13 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
51.69 |
| Hetero Atoms |
4 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
285.00 to 286.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.17 |
| LogP |
1.919 |
| iLOGP |
1.54 |
| XLOGP3 |
1.03 |
| WLOGP |
1.36 |
| MLOGP |
0.79 |
| ESOL Log S |
-1.75 |
| ESOL Solubility (mg/ml) |
2.21 |
| ESOL Solubility (mol/l) |
0.018 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.71 |
| Ali Solubility (mg/ml) |
2.47 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.50 |
| 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) |
-6.33 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.545 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.836 |
| 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 |
