2-Acetyl-5-methylthiophene
| Strength: |
high |
| Threshold: |
9 |
| Common Name: |
2-Acetyl-5-methylthiophene |
| IUPAC Name: |
1-(5-methylthiophen-2-yl)ethanone |
| Molecular Formula: |
C7H8OS |
| SMILES: |
CC1=CC=C(S1)C(=O)C |
| Inchi: |
1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 |
| Inchi Key: |
YOSDTJYMDAEEAZ-UHFFFAOYSA-N |
| Cas No: |
13679-74-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
140.20 |
| Mass (g/mol) |
140.03 |
| Molar Refractivity |
39.48 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
45.31 |
| Hetero Atoms |
2 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
24.00 to 28.00 |
| Boiling Point (°C@760.00mm Hg) |
232.00 to 234.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.052 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.29 |
| LogP |
2.259 |
| iLOGP |
1.82 |
| XLOGP3 |
2.02 |
| WLOGP |
2.26 |
| MLOGP |
1.10 |
| ESOL Log S |
-2.33 |
| ESOL Solubility (mg/ml) |
0.66 |
| ESOL Solubility (mol/l) |
0.005 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.60 |
| Ali Solubility (mg/ml) |
0.35 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.36 |
| Silicos-IT Solubility (mg/ml) |
0.61 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.72 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.774 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.734 |
| 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 |
