2,5-Dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate
| Common Name: |
2,5-Dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate |
| IUPAC Name: |
(2,5-dimethyl-4-oxofuran-3-yl) acetate |
| Molecular Formula: |
C8H10O4 |
| SMILES: |
CC1C(=O)C(=C(O1)C)OC(=O)C |
| Inchi: |
1S/C8H10O4/c1-4-7(10)8(5(2)11-4)12-6(3)9/h4H,1-3H3 |
| Inchi Key: |
VPKIUOQJQJVLRW-UHFFFAOYSA-N |
| Cas No: |
4166-20-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
170.16 |
| Mass (g/mol) |
170.058 |
| Molar Refractivity |
40.55 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
52.60 |
| Hetero Atoms |
4 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
243.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.017 |
| Vapor Density (Air =1) |
5.6 |
| Fraction Csp3 |
0.50 |
| LogP |
0.769 |
| iLOGP |
2.04 |
| XLOGP3 |
0.79 |
| WLOGP |
0.77 |
| MLOGP |
-0.37 |
| ESOL Log S |
-1.26 |
| ESOL Solubility (mg/ml) |
9.34 |
| ESOL Solubility (mol/l) |
0.055 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.48 |
| Ali Solubility (mg/ml) |
5.69 |
| Ali Solubility (mol/l) |
0.03 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.20 |
| Silicos-IT Solubility (mg/ml) |
10.7 |
| Silicos-IT Solubility (mol/l) |
0.06 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.78 |
| Bioavailability Score |
0.85 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.373 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.322 |
| 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 |
