Table 6.
Predicted ADMET properties of the lurasidone and lurasidone exo.
| Properties | Model name | Predicted values |
Unit | |
|---|---|---|---|---|
| Lurasidone | Lurasidone exo | |||
| Absorption | Water solubility | −3.924 | −3.449 | log mol/L |
| Caco2 permeability | 1.327 | 0.857 | Log Papp in 10-6 cm/s | |
| Human intestinal absorption | 89.166 | 90.502 | % Absorbed | |
| Skin permeability | −2.833 | −3.039 | log Kp | |
| P-glycoprotein substrate | Yes | Yes | Yes/No | |
| P-glycoprotein I inhibitor | Yes | Yes | Yes/No | |
| P-glycoprotein II inhibitor | Yes | Yes | Yes/No | |
| Distribution | VDss | 0.808 | 0.781 | log L/kg |
| Fraction unbound (human) | 0.072 | 0.14 | Fu | |
| BBB permeability | 0.134 | −0.621 | log BB | |
| CNS permeability | −2.014 | −2.732 | log PS | |
| Metabolism | CYP2D6 substrate | Yes | Yes | Yes/No |
| CYP3A4 substrate | Yes | Yes | Yes/No | |
| CYP1A2 inhibitor | No | No | Yes/No | |
| CYP2C19 inhibitor | No | No | Yes/No | |
| CYP2C9 inhibitor | No | No | Yes/No | |
| CYP2D6 inhibitor | Yes | No | Yes/No | |
| CYP3A4 inhibitor | Yes | Yes | Yes/No | |
| Excretion | Total clearance | 0.44 | 0.4 | log ml/min/kg |
| Renal OCT2 substrate | Yes | Yes | Yes/No | |
| Toxicity | AMES toxicity | No | No | Yes/No |
| Maximum tolerated dose (Human) | −0.325 | −0.526 | log mg/kg/day | |
| hERG I inhibitor | No | No | Yes/No | |
| hERG II inhibitor | Yes | Yes | Yes/No | |
| Oral rat acute toxicity (LD50) | 3.562 | 3.529 | mol/kg | |
| Oral rat chronic toxicity (LOAEL) | 1.548 | 1.911 | log mg/kg_bw/day | |
| Hepatotoxicity | Yes | Yes | Yes/No | |
| Skin sensitivity | No | No | Yes/No | |
| T. pyriformis toxicity | 0.298 | 0.295 | µg/L | |
| Minnow toxicity | 1.471 | 1.851 | log mM | |