Table 3 Toxicity, solubility, drug likeliness accounted by TOPKAT in Discovery Studio 3.1
Compound code | ADMET solubility level | ADMET absorption level | ADMET AlogP98 | ADMET PSA 2D | Carcinogenicity | Skin irritancy |
|---|---|---|---|---|---|---|
MS 1 | 2 | 0 | 4.774 | 43.149 | – | – |
MS 2 | 1 | 0 | 5.095 | 51.21 | – | – |
MS 3 | 2 | 0 | 2.578 | 76.831 | – | – |
MS 4 | 1 | 0 | 4.979 | 43.149 | – | – |
MS 5 | 1 | 0 | 3.664 | 54.563 | – | – |
MS 6 | 1 | 1 | 6.007 | 16.609 | – | – |
MS 7 | 1 | 1 | 6.185 | 16.609 | – | – |
MS 8 | 1 | 1 | 6.269 | 16.609 | – | – |
MS9 | 1 | 0 | 6.269 | 16.609 | – | Mild |
MS10 | 1 | 1 | 5 | 19.961 | – | Mild |
MS11 | 2 | 0 | 6.192 | 16.609 | – | Mild |
MS12 | 1 | 1 | 3.735 | 28.891 | – | Mild |
MS13 | 1 | 0 | 5.683 | 19.961 | – | Mild |
MS14 | 1 | 1 | 5.504 | 25.539 | – | Mild |
MS15 | 1 | 1 | 6.442 | 16.609 | – | Mild |
MS16 | 1 | 1 | 6.054 | 16.609 | – | Mild |
MS17 | 0 | 3 | 6.513 | 16.609 | – | Mild |
MS18 | 1 | 1 | 7.177 | 16.609 | – | Mild |
MS19 | 1 | 0 | 6.26 | 16.609 | – | Mild |
MS20 | 2 | 0 | 4.909 | 27.87 | – | Mild |
MS21 | 0 | 1 | 3.77 | 28.891 | – | Mild |
MS22 | 1 | 0 | 6.429 | 16.609 | – | Mild |
MS23 | 1 | 0 | 5.52 | 16.609 | – | Mild |
MS24 | 1 | 0 | 4.739 | 31.664 | – | Mild |
MS25 | 1 | 1 | 5.357 | 16.609 | – | Mild |
MS26 | 1 | 0 | 6.007 | 16.609 | – | Mild |
MS27 | 1 | 0 | 5.278 | 37.424 | – | Mild |
MS28 | 1 | 0 | 5.278 | 37.424 | – | Mild |
MS29 | 1 | 0 | 5.504 | 25.539 | – | Mild |
MS30 | 1 | 0 | 4.963 | 19.961 | – | Mild |
MS31 | 2 | 0 | 5.215 | 19.961 | – | Mild |
MS32 | 2 | 0 | 4.626 | 43.149 | – | Mild |
MS33 | 1 | 0 | 4.003 | 23.314 | – | Mild |
MS34 | 2 | 0 | 5.415 | 59.432 | – | Mild |
MS35 | 1 | 1 | 4.781 | 43.149 | – | Mild |
MS36 | 1 | 0 | 6.185 | 16.609 | – | Mild |
MS37 | 2 | 0 | 5.581 | 51.21 | – | Mild |
MS38 | 2 | 0 | 4.37 | 27.87 | – | Mild |
MS39 | 1 | 1 | 4.162 | 16.609 | – | Mild |
MS40 | 1 | 0 | 6.192 | 23.314 | – | Mild |