| Properties | Model name | Predicted Value | ||||
| CID 5318998 | CID 5320385 | CID 5320386 | CID 33613 | Unit | ||
| Absorption | Water solubility | −4.528 | −2.896 | −2.901 | −2.42 | log mol/L |
|
| P-gp substrate | Yes | No | No | No | - |
|
| P-glycoprotein | Yes | Yes | Yes | Yes | - |
|
| Gastrointestinal absorption | High | Low | Low | Low | - |
|
| Caco2 permeability | 0.699 | −1.152 | −1.138 | 0.245 | cm/s |
|
| Intestinal absorption (%) | 91.243 | 98.848 | 89.268 | 37.356 | - |
|
| Skin Permeability | −2.837 | −2.735 | −2.735 | −2.735 | log Kp |
| Distribution | BBB permeability | −0.183 | −0.982 | −1.003 | −1.06 | - |
|
| VDss (human) | 0.313 | −1.874 | −2.119 | −0.853 | - |
|
| Fraction unbound | 0 | 0.295 | 0.262 | 0.753 | - |
|
| CNS permeability | −2.098 | −3.242 | −3.208 | −3.345 | - |
| Metabolism | Inhibitor CYP1A2 | Yes | No | No | No | - |
| CYP2C19 | Yes | No | Yes | No | - | |
| CYP2C9 | Yes | No | No | No | - | |
| CYP2D6 | No | No | No | No | - | |
| CYP3A4 | Yes | Yes | No | No | - | |
| CYP1A2 | Yes | No | No | No | - | |
| Excretion | Total Clearance | 0.449 | −0.253 | −0.242 | 0.357 | ml/min/kg |
|
| Renal OCT2 substrate | No | No | No | No | - |
| Toxicity | Skin sensitization | No | No | No | No | - |
|
| Hepatotoxicity | No | No | No | Yes | - |
|
| AMES toxicity | No | No | No | No | - |
|
| hERG I inhibitor | No | No | No | No | - |
|
| hERG II inhibitor | No | Yes | Yes | No | - |
|
| Minnow toxicity | 0.72 | 2.616 | 2.884 | 4.969 | log mM |