2-Ethyl-4-hydroxy-5-methyl-3(2H)-furanone
| Common Name: |
2-Ethyl-4-hydroxy-5-methyl-3(2H)-furanone |
| IUPAC Name: |
2-ethyl-4-hydroxy-5-methylfuran-3-one |
| Molecular Formula: |
C10H14O2 |
| SMILES: |
CCC1C(=O)C(=C(O1)C)O |
| Inchi: |
1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3 |
| Inchi Key: |
GWCRPYGYVRXVLI-UHFFFAOYSA-N |
| Cas No: |
27538-10-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
166.22 |
| Mass (g/mol) |
142.063 |
| Molar Refractivity |
49.17 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
30.21 |
| Hetero Atoms |
3 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
230.00 to 232.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.012 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
1.154 |
| iLOGP |
2.49 |
| XLOGP3 |
3.03 |
| WLOGP |
2.37 |
| MLOGP |
1.89 |
| ESOL Log S |
-2.89 |
| ESOL Solubility (mg/ml) |
0.216 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.33 |
| Ali Solubility (mg/ml) |
0.08 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.93 |
| Silicos-IT Solubility (mg/ml) |
0.02 |
| 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) |
-5.16 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.433 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.408 |
| 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 |
