2(Or 5)-Ethyl-4-hydroxy-5(or 2)-methyl-3(2H)-furanone
| Common Name: |
2(Or 5)-Ethyl-4-hydroxy-5(or 2)-methyl-3(2H)-furanone |
| IUPAC Name: |
2-ethyl-4-(hydroxymethyl)furan-3-one |
| Molecular Formula: |
C16H22O7 |
| SMILES: |
CCC1C(=O)C(=CO1)CO |
| Inchi: |
1S/C7H10O3/c1-2-6-7(9)5(3-8)4-10-6/h4,6,8H,2-3H2,1H3 |
| Inchi Key: |
KXYCNEIORCQEFU-UHFFFAOYSA-N |
| Cas No: |
110516-60-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
326.34 |
| Mass (g/mol) |
142.063 |
| Molar Refractivity |
81.19 |
| Net Charge |
|
| HBD |
4 |
| HBA |
7 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
108.61 |
| Hetero Atoms |
3 |
| Heavy Atoms |
23 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
277.00 to 278.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
0.24 |
| iLOGP |
2.79 |
| XLOGP3 |
0.03 |
| WLOGP |
-0.40 |
| MLOGP |
-0.54 |
| ESOL Log S |
-1.68 |
| ESOL Solubility (mg/ml) |
6.83 |
| ESOL Solubility (mol/l) |
0.021 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.86 |
| Ali Solubility (mg/ml) |
4.47 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.17 |
| Silicos-IT Solubility (mg/ml) |
21.9 |
| Silicos-IT Solubility (mol/l) |
0.07 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-8.27 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.518 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.844 |
| 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 |
