3(2H)-Furanone, 5-acetyl-2-[(2-furanylmethyl)thio]dihydro-2,5-dimethyl-
| Common Name: |
3(2H)-Furanone, 5-acetyl-2-[(2-furanylmethyl)thio]dihydro-2,5-dimethyl- |
| IUPAC Name: |
5-acetyl-2-(furan-2-ylmethylsulfanyl)-2,5-dimethyloxolan-3-one |
| Molecular Formula: |
C13H16O4S |
| SMILES: |
CC(=O)C1(CC(=O)C(O1)(C)SCC2=CC=CO2)C |
| Inchi: |
1S/C13H16O4S/c1-9(14)12(2)7-11(15)13(3,17-12)18-8-10-5-4-6-16-10/h4-6H,7-8H2,1-3H3 |
| Inchi Key: |
GQCBHHWLIWZIIT-UHFFFAOYSA-N |
| Cas No: |
67828-71-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
268.33 |
| Mass (g/mol) |
268.077 |
| Molar Refractivity |
69.17 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
81.81 |
| Hetero Atoms |
5 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.54 |
| LogP |
2.566 |
| iLOGP |
2.51 |
| XLOGP3 |
1.17 |
| WLOGP |
2.41 |
| MLOGP |
0.15 |
| ESOL Log S |
-2.18 |
| ESOL Solubility (mg/ml) |
1.76 |
| ESOL Solubility (mol/l) |
0.007 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.48 |
| Ali Solubility (mg/ml) |
0.88 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.95 |
| Silicos-IT Solubility (mg/ml) |
0.03 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.11 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.863 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.334 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
