1-(Thiophen-2-yl)butan-1-one
| Common Name: |
1-(Thiophen-2-yl)butan-1-one |
| IUPAC Name: |
1-thiophen-2-ylbutan-1-one |
| Molecular Formula: |
C8H10OS |
| SMILES: |
CCCC(=O)C1=CC=CS1 |
| Inchi: |
1S/C8H10OS/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3 |
| Inchi Key: |
YXHIINNJOGKPLF-UHFFFAOYSA-N |
| Cas No: |
5333-83-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
154.23 |
| Mass (g/mol) |
154.045 |
| Molar Refractivity |
44.13 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
45.31 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
242.00 to 244.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.028 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.38 |
| LogP |
2.731 |
| iLOGP |
2.24 |
| XLOGP3 |
1.32 |
| WLOGP |
2.73 |
| MLOGP |
1.43 |
| ESOL Log S |
-1.80 |
| ESOL Solubility (mg/ml) |
2.45 |
| ESOL Solubility (mol/l) |
0.016 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.87 |
| Ali Solubility (mg/ml) |
2.07 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.80 |
| Silicos-IT Solubility (mg/ml) |
0.25 |
| 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) |
-6.30 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.868 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.83 |
| 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 |
