Table 9.
ADMET Results of the test with PKCSM for the target compounds 7k, 7l, 7m and Erlotinib
| Properties | 7k | 7l | 7m | Erlotinib |
|---|---|---|---|---|
| LOGP | 6.9154 | 7.5688 | 6.924 | 3.4051 |
| Surface area | 250.582 | 260.885 | 262.060 | 169.532 |
| Water Solubility | -2.894 | -2.894 | -2.894 | -5.114 |
| Caco2 Permeability | 0.133 | 0.026 | 0.114 | 0.877 |
| Intestinal absorption | 96.941 | 98.107 | 93.255 | 97.995 |
| Skin permeability | -2.735 | -2.735 | -2.735 | -2.802 |
| P-glycoprotein (Pgp) substrate | Yes | Yes | Yes | No |
| Pgp1 inhibitor | Yes | Yes | Yes | Yes |
| Pgp2 inhibitor | Yes | Yes | Yes | Yes |
| VDss | -0.011 | -0.009 | -0.038 | 0.167 |
| BBB permeability | -1.353 | -1.534 | -1.563 | -0.604 |
| CNS Permeability | -2.881 | -2.824 | -3.043 | -3.531 |
| CYP2D6 substrate | No | No | No | No |
| CYP3A4 substrate | Yes | Yes | Yes | Yes |
| CYP1A2 inhibitor | Yes | Yes | Yes | No |
| CYP2C19 inhibitor | Yes | Yes | Yes | Yes |
| CYP2C9 inhibitor | Yes | Yes | Yes | Yes |
| CYP2D6 inhibitor | No | No | No | No |
| CYP3A4 inhibitor | Yes | Yes | Yes | Yes |
| Total clearance | 0.678 | 0.669 | 0.703 | 0.572 |
| Renal OCT2 substrate | Yes | Yes | No | No |
| AMES toxicity | Yes | Yes | Yes | No |
| Max tolerated dose MRTDs log | 0.339 | 0.324 | 0.315 | 0.375 |
| hERG I inhibitor | No | No | No | No |
| hERG II inhibitor | Yes | Yes | Yes | Yes |
| Oral Rat Acute Toxicity LD 50 | 2.479 | 2.479 | 2.479 | 3.155 |
| LOAEL | 2.165 | 2.095 | 1.895 | 1.477 |
| Hepatotoxicity | Yes | Yes | Yes | Yes |
| T. Pyriformis toxicity | 0.285 | 0.285 | 0.285 | 0.356 |
| Minnow toxicity | -1.122 | -1.579 | -1.875 | -2.252 |