Ethyl 2,5-Dimethyl-3-oxo-4(2H)-furyl carbonate
| Common Name: |
Ethyl 2,5-Dimethyl-3-oxo-4(2H)-furyl carbonate |
| IUPAC Name: |
(2,5-dimethyl-4-oxofuran-3-yl) ethyl carbonate |
| Molecular Formula: |
C10H16O2 |
| SMILES: |
CCOC(=O)OC1=C(OC(C1=O)C)C |
| Inchi: |
1S/C9H12O5/c1-4-12-9(11)14-8-6(3)13-5(2)7(8)10/h5H,4H2,1-3H3 |
| Inchi Key: |
AVJSAOBNPIMLKX-UHFFFAOYSA-N |
| Cas No: |
39156-54-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
168.23 |
| Mass (g/mol) |
200.068 |
| Molar Refractivity |
47.24 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
5 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
284.00 to 285.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00296 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.90 |
| LogP |
1.379 |
| iLOGP |
2.18 |
| XLOGP3 |
2.54 |
| WLOGP |
1.98 |
| MLOGP |
2.19 |
| ESOL Log S |
-2.48 |
| ESOL Solubility (mg/ml) |
0.553 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.74 |
| Ali Solubility (mg/ml) |
0.31 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.57 |
| Silicos-IT Solubility (mg/ml) |
4.5 |
| Silicos-IT Solubility (mol/l) |
0.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.52 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.514 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.598 |
| 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 |
