1-(3-Hydroxy-5-methyl-2-thienyl)ethanone
| Common Name: |
1-(3-Hydroxy-5-methyl-2-thienyl)ethanone |
| IUPAC Name: |
1-(3-hydroxy-5-methylthiophen-2-yl)ethanone |
| Molecular Formula: |
C13H20O |
| SMILES: |
CC1=CC(=C(S1)C(=O)C)O |
| Inchi: |
1S/C7H8O2S/c1-4-3-6(9)7(10-4)5(2)8/h3,9H,1-2H3 |
| Inchi Key: |
IOOPSZCABYNBDZ-UHFFFAOYSA-N |
| Cas No: |
133860-42-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
192.30 |
| Mass (g/mol) |
156.025 |
| Molar Refractivity |
57.94 |
| Net Charge |
-1 |
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
3 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
73.00 to 76.00 |
| Boiling Point (°C@760.00mm Hg) |
268.00 to 269.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.004 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.92 |
| LogP |
1.965 |
| iLOGP |
2.40 |
| XLOGP3 |
3.30 |
| WLOGP |
3.18 |
| MLOGP |
3.15 |
| ESOL Log S |
-3.11 |
| ESOL Solubility (mg/ml) |
0.149 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.33 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.11 |
| Silicos-IT Solubility (mg/ml) |
0.15 |
| 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) |
-5.13 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.848 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.353 |
| 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 |
