TABLE 4.
Pharmacokinetic properties as predicted in silico by software ADMETlab 2.0 and admetSAR 2.0
| Compound | MW | ADMETlab | admetSAR | Violation of Lipinskys’rule | ||||
|---|---|---|---|---|---|---|---|---|
| logP a | BBB penetration b | Caco-2 permeability c | AlogP a | BBB penetration d | Caco-2 permeability d | |||
| HT1 | 355.434 | 3.147 | 0.893 | −5.214 | 3.10 | (+) 0.9128 | (−) 0.5362 | 0 |
| HT1a | 439.508 | 3.128 | 0.361 | −4.397 | 3.54 | (+) 0.9509 | (−) 0.5712 | 0 |
| HT2 | 400.431 | 3.121 | 0.463 | −5.103 | 3.0 | (+) 0.9693 | (−) 0.7994 | 0 |
| HT3 | 369.461 | 3.415 | 0.984 | −4.911 | 3.40 | (+) 0.9366 | (+) 0.6406 | 0 |
| HT3a | 411.498 | 3.347 | 0.667 | −4.873 | 3.62 | (+) 0.9768 | (+) 0.6086 | 0 |
| HT4 | 339.435 | 3.533 | 0.947 | −4.94 | 3.39 | (−) 0.2371 | (+) 0.6969 | 0 |
| HT4a | 381.472 | 3.545 | 0.401 | −4.872 | 3.61 | (−) 0.3715 | (+) 0.6051 | 0 |
| HT | 154.165 | 0.174 | 0.037 | −4.433 | 0.63 | (−) 0.5648 | (+) 0.6302 | 0 |
| Donepezil | 379.5 | 4.191 | 0.975 | −4,793 | 4.36 | (+) 1.0000 | (+) 0.6843 | 0 |
a
Log of the octanol/water partition coefficient.
b
The output value is the probability of being BBB+.
c
Optimal: higher than −5.15 Log unit.
d
Value (+) or (−) indicating the probability of being BBB(+) or BBB(−), and the permeability or not towards Caco-2 cell line, respectively.