2-Butenedioic acid (2E)-, 1,4-diethyl ester
| Common Name: |
2-Butenedioic acid (2E)-, 1,4-diethyl ester |
| IUPAC Name: |
diethyl but-2-enedioate |
| Molecular Formula: |
C8H12O4 |
| SMILES: |
CCOC(=O)C=CC(=O)OCC |
| Inchi: |
1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3 |
| Inchi Key: |
IEPRKVQEAMIZSS-UHFFFAOYSA-N |
| Cas No: |
141-05-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
172.18 |
| Mass (g/mol) |
172.074 |
| Molar Refractivity |
42.67 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
52.60 |
| Hetero Atoms |
4 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-10.00 to -8.00 |
| Boiling Point (°C@760.00mm Hg) |
218.00 |
| Vapor Pressure (mmHg@25.00 °C) |
1 |
| Vapor Density (Air =1) |
5.93 |
| Fraction Csp3 |
0.50 |
| LogP |
0.669 |
| iLOGP |
2.42 |
| XLOGP3 |
0.94 |
| WLOGP |
0.67 |
| MLOGP |
0.84 |
| ESOL Log S |
-1.10 |
| ESOL Solubility (mg/ml) |
13.6 |
| ESOL Solubility (mol/l) |
0.079 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.63 |
| Ali Solubility (mg/ml) |
4.02 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.93 |
| Silicos-IT Solubility (mg/ml) |
20.3 |
| Silicos-IT Solubility (mol/l) |
0.12 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.68 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.263 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.508 |
| Carcinogenicity (Binary) |
1 |
| 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 |
