Table 5 Predicted pharmacokinetics and ADME properties of the best-scoring compounds.
Properties | Compounds | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | |
Mol. Wt. (g/mol) | 173.6 | 436.62 | 314.29 | 344.32 | 594 | 610.52 | 352.43 | 322.4 | 346 | 338.44 | 362.42 |
No. of rotatable bonds | 2 | 6 | 3 | 4 | 7 | 5 | 4 | 3 | 4 | 2 | 8 |
No. of H-bond acceptors | 3 | 5 | 6 | 7 | 16 | 16 | 3 | 6 | 6 | 3 | 3 |
No. of H-bond donors | 2 | 3 | 2 | 2 | 10 | 12 | 2 | 1 | 1 | 1 | 2 |
TPSA (Å2) | 76.72 | 86.99 | 89.13 | 98.36 | 269.43 | 291.43 | 65.56 | 89.9 | 89.9 | 43.78 | 71.19 |
Log Po/w (WLOGP) | 0.36 | 3.93 | 2.89 | 2.9 | − 3.2 | − 3.34 | 2.38 | 0.77 | 1.79 | 1.7 | 3.64 |
Log Po/w (MLOGP) | − 0.27 | 3.46 | 0.47 | 0.17 | − 4.71 | − 4.97 | 2.05 | 0.95 | 1.66 | 2.72 | 1.91 |
GI absorption | High | High | High | High | Low | Low | High | High | High | High | High |
BBB permeant | No | No | No | No | No | No | Yes | No | No | Yes | Yes |
Lipinski’s violation | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 |
Bioavailability score | 0.55 | 0.55 | 0.55 | 0.55 | 0.17 | 0.17 | 0.55 | 0.55 | 0.55 | 0.55 | 0.55 |
