Table 5.
Predicted excretion and toxicity of the lead compounds
| ID | Excretion | Toxicity | |||||||
|---|---|---|---|---|---|---|---|---|---|
| Total clearance (log ml/min/kg) | Renal OCT2 substrate (Yes/No) | AMES toxicity (Yes/No) | Max. tolerated dose (human) log mg/kg/day) | hERG I inhibitor (Yes/No) |
hERG II inhibitor (Yes/No) |
Oral rat acute toxicity (LD50) (mol/kg) | Oral rat chronic toxicity (LOAEL) (Log mg/kg/bw/day) |
Hepatic toxicity (Yes/No) |
|
| CyP1 | 0.781 | No | No | 1.11 | No | No | 2.094 | 2.651 | No |
| CyP3 | 0.518 | No | No | 0.7 | No | No | 2.218 | 3.06 | No |
| CyP5 | 0.623 | No | No | 1.082 | No | No | 2.282 | 2.065 | No |
| CyP6 | 0.59 | No | Yes | 1.316 | No | No | 2.274 | 2.064 | No |
| CyP7 | 0.104 | No | No | -0.269 | No | No | 2.049 | 2.374 | No |
| CyP9 | 0.707 | No | No | 0.612 | No | No | 2.17 | 2.637 | No |
| CyP10 | 0.621 | No | No | 1.075 | No | No | 2.301 | 2.046 | No |
| CyP11 | 0.611 | No | No | 1.18 | No | No | 0.284 | 1.816 | No |
| CyP14 | 0.551 | No | No | 0.814 | No | No | 2.423 | 2.021 | No |
| CyP15 | 0.662 | No | No | 1.111 | No | No | 2.155 | 2.534 | No |
| CyP17 | 0.593 | No | No | 0.846 | No | No | 2.255 | 2.483 | No |
| CyP18 | 0.508 | No | No | 1.145 | No | No | 2.383 | 2.092 | No |
| CyP20 | 0.183 | No | No | 0.438 | No | No | 2.428 | 2.5 | No |
| CyP21 | 0.671 | No | No | − 0.262 | No | No | 2.337 | 1.504 | No |
| CyP22 | 0.564 | No | No | − 0.172 | No | No | 2.078 | 1.574 | No |
| FIN | 0.38 | Yes | No | − 1.355 | No | No | 2.424 | 1.453 | Yes |
| TAM | 0.691 | No | No | 0.113 | No | No | 1.99 | 1.109 | Yes |