Table 2.
Absorption, Distribution, Metabolism, and Excretion (ADME) parameters of the Rule of Five for our studied ligands.
| ADMET | Parameters | L 1 | L 2 | L 3 | L 4 | L 5 | L 6 |
|---|---|---|---|---|---|---|---|
| Absorption | Water Solubility (log S) (log mol/L) | −3.924 | −4.212 | −4.528 | −4.537 | −4.525 | −4.150 |
| Intestinal Absorption % | 94.789 | 94.586 | 95.494 | 93.128 | 94.712 | 94.413 | |
| p-glycoprotein substrate | No | No | No | No | No | No | |
| p-glycoprotein I/II Inhibitor | No | No | No | No | No | No | |
| Distribution | VDss (log L/kg) | 0.658 | 0.701 | 0.791 | 0.667 | 0.82 | 0.635 |
| Metabolism | CYP2D6 Substrate | No | No | No | No | No | No |
| CYP3A4 Substrate | Yes | Yes | Yes | Yes | Yes | Yes | |
| CYP2D6 Inhibitor | No | No | No | No | No | No | |
| CYP3A4 Inhibitor | No | No | No | No | No | No | |
| Excretion | Total Clearance (Log/ml/min/kg) | 0.297 | 0.307 | 0.310 | 0.303 | 0.335 | 0.302 |
| Renal OCT2 substrate | No | No | No | No | No | No | |
| Toxicity | AMES Toxicity | No | No | No | No | No | No |
| Max. tolerable dose (log mg/kg/day) | 0.615 | 0.596 | 0.623 | 0.586 | 0.665 | 0.606 | |
| Hepatotoxicity | No | No | No | No | No | No |