(3S)-3,6-Dimethyl-3H-1-benzofuran-2-one
| Common Name: |
(3S)-3,6-Dimethyl-3H-1-benzofuran-2-one |
| IUPAC Name: |
(3S)-3,6-dimethyl-3H-1-benzofuran-2-one |
| Molecular Formula: |
C6H12O2 |
| SMILES: |
CC1C2=C(C=C(C=C2)C)OC1=O |
| Inchi: |
1S/C10H10O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h3-5,7H,1-2H3/t7-/m0/s1 |
| Inchi Key: |
JSJKAEKKWQOCEZ-ZETCQYMHSA-N |
| Cas No: |
65817-24-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
116.16 |
| Mass (g/mol) |
162.068 |
| Molar Refractivity |
32.24 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
64.00 @ 0.08 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.067 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.83 |
| LogP |
2.018 |
| iLOGP |
2.12 |
| XLOGP3 |
1.52 |
| WLOGP |
1.21 |
| MLOGP |
1.27 |
| ESOL Log S |
-1.32 |
| ESOL Solubility (mg/ml) |
5.56 |
| ESOL Solubility (mol/l) |
0.048 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.68 |
| Ali Solubility (mg/ml) |
2.42 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.13 |
| Silicos-IT Solubility (mg/ml) |
8.61 |
| Silicos-IT Solubility (mol/l) |
0.07 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.93 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.678 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.99 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| 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 |
