4-Acetyl-2,5-dimethylfuran-3(2H)-one
| Common Name: |
4-Acetyl-2,5-dimethylfuran-3(2H)-one |
| IUPAC Name: |
4-acetyl-2,5-dimethylfuran-3-one |
| Molecular Formula: |
C8H10O3 |
| SMILES: |
CC1C(=O)C(=C(O1)C)C(=O)C |
| Inchi: |
1S/C8H10O3/c1-4(9)7-5(2)11-6(3)8(7)10/h6H,1-3H3 |
| Inchi Key: |
PAQLUNHARDKSPD-UHFFFAOYSA-N |
| Cas No: |
36871-78-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
154.16 |
| Mass (g/mol) |
154.063 |
| Molar Refractivity |
39.47 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
43.37 |
| Hetero Atoms |
3 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
34.00 to 35.00 |
| Boiling Point (°C@760.00mm Hg) |
283.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.009 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
0.837 |
| iLOGP |
1.57 |
| XLOGP3 |
0.72 |
| WLOGP |
0.84 |
| MLOGP |
-0.33 |
| ESOL Log S |
-1.18 |
| ESOL Solubility (mg/ml) |
10.1 |
| ESOL Solubility (mol/l) |
0.066 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.21 |
| Ali Solubility (mg/ml) |
9.53 |
| Ali Solubility (mol/l) |
0.06 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.45 |
| Silicos-IT Solubility (mg/ml) |
5.43 |
| Silicos-IT Solubility (mol/l) |
0.04 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.73 |
| Bioavailability Score |
0.85 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.752 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.36 |
| 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 |
