(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
Formula:C16H21NO2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one |
| MolecularFormula | C16H21NO2S |
| Smiles | OC(CCCC1)(CC2)C1CN2C(/C=C/c1cccs1)=O |
| InChI | InChI=1S/C16H21NO2S/c18-15(7-6-14-5-3-11-20-14)17-10-9-16(19)8-2-1-4-13(16)12-17/h3,5-7,11,13,19H,1-2,4,8-10,12H2 |
| InChIK | AXURHINYQSWVEA-UHFFFAOYSA-N |
| TotalMolweight | 291.414 |
| Molweight | 291.414 |
| MonoisotopicMass | 291.129299 |
| CLogP | 2.7997 |
| CLogS | -3.091 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 222.33 |
| Relative PSA | 0.22512 |
| PolarSurfaceArea | 68.78 |
| Druglikeness | 0.17034 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 10 |
| Amides | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one | 2 - (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
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