Table 2.
Predicted ADMET for 15 guanidine alkaloids and reference drug, Daclatasvir.
| Compounds | BBB Level a | Solubility Level b | Absorption Level c | CYP2D6 Prediction d | Hepatotoxicity Prediction e | PPB Prediction f |
|---|---|---|---|---|---|---|
| Monanchoradin A (1) | 3 | 4 | 0 | FALSE | FALSE | FALSE |
| Monanchoradin B (2) | 3 | 3 | 0 | FALSE | FALSE | FALSE |
| Monanchoradin C (3) | 3 | 3 | 0 | FALSE | FALSE | FALSE |
| Dehydrocrambescin A2 418 (4) | 4 | 3 | 2 | FALSE | FALSE | FALSE |
| Crambescidin 786 (5) | 4 | 4 | 3 | FALSE | FALSE | FALSE |
| Crambescidin 814 (6) | 4 | 4 | 3 | FALSE | FALSE | FALSE |
| Norcrambescidic acid (7) | 4 | 2 | 2 | FALSE | FALSE | FALSE |
| Monalidine A (8) | 1 | 2 | 0 | TRUE | TRUE | TRUE |
| (-)-crambescin A2 392 (9) | 4 | 4 | 1 | FALSE | FALSE | FALSE |
| (-)-crambescin A2 406 (10) | 4 | 3 | 1 | FALSE | FALSE | FALSE |
| (-)-crambescin A2 420 (11) | 4 | 3 | 2 | FALSE | FALSE | FALSE |
| Crambescidin 800 (12) | 4 | 4 | 3 | FALSE | FALSE | FALSE |
| Crambescidin 826 (13) | 4 | 4 | 3 | FALSE | FALSE | FALSE |
| Crambescidic acid (14) | 4 | 2 | 2 | FALSE | FALSE | FALSE |
| Crambescidin 359 (15) | 1 | 2 | 0 | FALSE | FALSE | FALSE |
| Daclatasvir | 4 | 3 | 3 | FALSE | TRUE | TRUE |
a BBB level, blood brain barrier level, 0 = very high, 1 = high, 2 = medium, 3 = low, 4 = very low. b Solubility level, 1 = very low, 2 = low, 3 = good, 4 = optimal. c Absorption level, 0 = good, 1 = moderate, 2 = poor, 3 = very poor. d CYP2D6, cytochrome P2D6, TRUE = inhibitor, FALSE = non inhibitor. e Hepatotoxicity, TRUE = hepatotoxic, FALSE = non-hepatotoxic. f PBB, plasma protein binding, FALSE means less than 90%, TRUE means more than 90%.