5,6-Dihydro-3,6-dimethylbenzofuran-2(4h)-one
| Common Name: |
5,6-Dihydro-3,6-dimethylbenzofuran-2(4h)-one |
| IUPAC Name: |
3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one |
| Molecular Formula: |
C10H20O |
| SMILES: |
CC1CCC2=C(C(=O)OC2=C1)C |
| Inchi: |
1S/C10H12O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5-6H,3-4H2,1-2H3 |
| Inchi Key: |
ZRTWVYJNKXXDDT-UHFFFAOYSA-N |
| Cas No: |
80417-97-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
156.27 |
| Mass (g/mol) |
164.084 |
| Molar Refractivity |
49.23 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
20.23 |
| Hetero Atoms |
2 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
264.00 to 266.00 @ 10.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.000154 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.173 |
| iLOGP |
2.68 |
| XLOGP3 |
3.23 |
| WLOGP |
2.73 |
| MLOGP |
2.45 |
| ESOL Log S |
-2.58 |
| ESOL Solubility (mg/ml) |
0.411 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.33 |
| Ali Solubility (mg/ml) |
0.07 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.22 |
| Silicos-IT Solubility (mg/ml) |
0.93 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.96 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.537 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.88 |
| 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 |
