Table 5 The druglikeness properties of the best 4 ligands and the positive controls
Drug Likeness Properties | Rules | Bellidifolin | Naringenin | Apigenin | Coptisine | Donepezil (positive control 1) | Galantamine (positive control 2) |
|---|---|---|---|---|---|---|---|
Lipinski’s rule of five | – | Yes | Yes | Yes | Yes | Yes | Yes |
Molecular weight | < 500 | 274.23 g/mol | 272.25 g/mol | 270.24 g/mol | 320.32 g/mol | 379.49 g/mol | 287.35 g/mol |
Concensus log Po/w | ≤ 5 | 1.77 | 1.84 | 2.11 | 2.40 | 4.00 | 1.91 |
Num. H-bond acceptors | < 10 | 6 | 5 | 5 | 4 | 4 | 4 |
Num. H-bond donors | < 5 | 3 | 3 | 3 | 0 | 0 | 1 |
Molar refractivity | 40–130 | 72.55 | 71.57 | 73.99 | 87.95 | 115.31 | 84.05 |
No of rotatable bonds | ≤ 10 | 1 | 1 | 1 | 0 | 6 | 1 |
TPSA (Å2) | – | 100.13 Å2 | 71.57 | 90.90 Å2 | 40.80 Å2 | 38.77 | 41.93 |