Table 4.
Comprehensive prediction of the absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiles of synthesized 3-cyanopyridone–pyrazoline hybrids 21–30.
| Comp. ID | PSA | PPB a | Absorption Level b | CYP2D6 Prediction c | BBB Level d | Solubility Level e | AlogP98 |
|---|---|---|---|---|---|---|---|
| 21 | 97.832 | Yes | 2 | No | 4 | 1 | 6.356 |
| 22 | 133.553 | No | 2 | No | 4 | 2 | 4.962 |
| 23 | 97.832 | Yes | 3 | No | 4 | 1 | 7.021 |
| 24 | 142.483 | No | 2 | No | 4 | 3 | 4.945 |
| 25 | 106.763 | Yes | 2 | No | 4 | 1 | 6.34 |
| 26 | 97.832 | Yes | 3 | No | 4 | 1 | 7.329 |
| 27 | 97.832 | Yes | 3 | No | 4 | 1 | 7.685 |
| 28 | 142.483 | No | 2 | No | 4 | 2 | 4.945 |
| 29 | 115.693 | Yes | 2 | No | 4 | 1 | 6.323 |
| 30 | 151.413 | Yes | 3 | No | 4 | 3 | 4.929 |
| Erlotinib | 71.052 | Yes | 0 | No | 1 | 2 | 4.309 |
a PPB, plasma protein binding, FALSE means less than 90%, TRUE means >90%. b Absorption level, 0 = good, 1 = moderate, 2 = poor, 3 = very poor. c CYP2D6, cytochrome P2D6, TRUE = inhibitor, FALSE = non inhibitor. d BBB level, blood–brain barrier level, 0 = very high, 1 = high, 2 = medium, 3 = low, 4 = very low. e Solubility level, 1 = very low, 2 = low, 3 = good, 4 = optimal.