Ethanone, 1-(3-methyl-2-benzofuranyl)-
| Common Name: |
Ethanone, 1-(3-methyl-2-benzofuranyl)- |
| IUPAC Name: |
1-(3-methyl-1-benzofuran-2-yl)ethanone |
| Molecular Formula: |
C5H12O |
| SMILES: |
CC1=C(OC2=CC=CC=C12)C(=O)C |
| Inchi: |
1S/C11H10O2/c1-7-9-5-3-4-6-10(9)13-11(7)8(2)12/h3-6H,1-2H3 |
| Inchi Key: |
MTNZPWYMBRSDTL-UHFFFAOYSA-N |
| Cas No: |
23911-56-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
88.15 |
| Mass (g/mol) |
174.068 |
| Molar Refractivity |
27.31 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
2 |
| TPSA |
20.23 |
| Hetero Atoms |
2 |
| Heavy Atoms |
6 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
302.00 to 305.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.0005 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.944 |
| iLOGP |
1.80 |
| XLOGP3 |
1.29 |
| WLOGP |
1.02 |
| MLOGP |
1.16 |
| ESOL Log S |
-1.07 |
| ESOL Solubility (mg/ml) |
7.55 |
| ESOL Solubility (mol/l) |
0.086 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.31 |
| Ali Solubility (mg/ml) |
4.27 |
| Ali Solubility (mol/l) |
0.05 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.84 |
| Silicos-IT Solubility (mg/ml) |
12.9 |
| Silicos-IT Solubility (mol/l) |
0.15 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.92 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.927 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.519 |
| 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 |
