Ethyl 5-oxooxolane-2-carboxylate
| Common Name: |
Ethyl 5-oxooxolane-2-carboxylate |
| IUPAC Name: |
ethyl 5-oxooxolane-2-carboxylate |
| Molecular Formula: |
C16H14O2 |
| SMILES: |
CCOC(=O)C1CCC(=O)O1 |
| Inchi: |
1S/C7H10O4/c1-2-10-7(9)5-3-4-6(8)11-5/h5H,2-4H2,1H3 |
| Inchi Key: |
MJQGWRVDIFBMNW-UHFFFAOYSA-N |
| Cas No: |
1126-51-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
238.28 |
| Mass (g/mol) |
158.058 |
| Molar Refractivity |
72.14 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
4 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.06 |
| LogP |
0.255 |
| iLOGP |
3.07 |
| XLOGP3 |
4.61 |
| WLOGP |
3.45 |
| MLOGP |
3.84 |
| ESOL Log S |
-4.38 |
| ESOL Solubility (mg/ml) |
0.01 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.89 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-5.11 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.48 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.486 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.051 |
| 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 |
