Table 5 Physicochemical parameters and lipophilicity metrics for selected carboline alkaloids.
Compound | Mwt | NHA | ClogP | PSA | Rotatable bond | Lipinski acceptor | Lipinski donor | PIC50 H5N1 | LE | LEE | PIC50 H1N1 | LE | LEE |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Harmalol | 200 | 15 | 0.97 | 48 | 0 | 3 | 2 | 7.677 | 0.70 | 6.71 | 7.70 | 0.70 | 6.73 |
Harmane | 182 | 14 | 2.56 | 28 | 0 | 2 | 1 | 7.638 | 0.75 | 5.08 | 7.74 | 0.76 | 5.18 |
Harmaline | 214 | 16 | 1.71 | 37 | 1 | 3 | 1 | 4.552 | 0.39 | 2.84 | 7.70 | 0.70 | 6.74 |