1-(2-Thienyl)propane-1,2-dione
| Common Name: |
1-(2-Thienyl)propane-1,2-dione |
| IUPAC Name: |
1-thiophen-2-ylpropane-1,2-dione |
| Molecular Formula: |
C7H6O2S |
| SMILES: |
CC(=O)C(=O)C1=CC=CS1 |
| Inchi: |
1S/C7H6O2S/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3 |
| Inchi Key: |
FDYDDUUWFJQMQC-UHFFFAOYSA-N |
| Cas No: |
13678-69-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
154.19 |
| Mass (g/mol) |
154.009 |
| Molar Refractivity |
39.52 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
62.38 |
| Hetero Atoms |
3 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
237.00 to 238.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.044 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.14 |
| LogP |
1.52 |
| iLOGP |
1.42 |
| XLOGP3 |
1.00 |
| WLOGP |
1.52 |
| MLOGP |
0.08 |
| ESOL Log S |
-1.66 |
| ESOL Solubility (mg/ml) |
3.34 |
| ESOL Solubility (mol/l) |
0.022 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.90 |
| Ali Solubility (mg/ml) |
1.95 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.94 |
| Silicos-IT Solubility (mg/ml) |
1.79 |
| 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) |
-6.53 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.602 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.499 |
| 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 |
