Table 3.
s/n | Name | mol_MWa | donorHBc | donorHBd | QPlogPo/wb | RuleOfFivee |
---|---|---|---|---|---|---|
1 | STOCK1N-98687 | 452.463 | 4.25 | 9 | 0.946 | 0 |
2 | STOCK1N-89003 | 487.465 | 3 | 9.75 | 1.542 | 0 |
3 | STOCK1N-84615 | 420.381 | 5 | 8 | 0.35 | 0 |
4 | STOCK1N-84519 | 365.342 | 2 | 8.25 | 0.672 | 0 |
5 | STOCK1N-92347 | 492.576 | 1 | 5.75 | 6.224 | 1 |
6 | STOCK1N-94719 | 489.481 | 4 | 9.7 | 2.135 | 0 |
7 | Lopinavir | 628.81 | 4 | 9.45 | 5.608 | 2 |
8 | STOCK1N-98135 | 416.473 | 3.25 | 8.25 | 1.469 | 0 |
9 | STOCK1N-80093 | 456.451 | 5 | 13.5 | 0.465 | 0 |
10 | STOCK1N-93501 | 493.564 | 1 | 6 | 5.894 | 1 |
11 | Ivermectin | 730.977 | 1 | 11.75 | 7.484 | 2 |
aMolecular weight of the molecule (Range 130.0 to 725.0)
bPredicted octanol/water partition coefficient. (Range − 2.0 to 6.5)
cNumberof hydrogen bond donors (Range 0.0 to 6.0)
dNumber of hydrogen bond acceptors (Range 2.0 to20.0)
eNumber of violations of Lipinski’s rule of five (Range maximum is 4)