Table 10.
S/No. | MW (mg/mol) | nAH | nRB | HBA | HBD | MR | TPSA (Å2) | iLOGP | BBB | PAIN | Brenk |
---|---|---|---|---|---|---|---|---|---|---|---|
1 | 415.24 | 17 | 3 | 4 | 0 | 114.8 | 45.81 | 3.81 | Yes | 1 | 2 |
2 | 415.24 | 17 | 3 | 4 | 0 | 114.8 | 3.72 | 3.72 | Yes | 1 | 2 |
3 | 504.15 | 17 | 3 | 4 | 0 | 120.18 | 45.81 | 3.93 | Yes | 1 | 1 |
4 | 382.34 | 17 | 3 | 6 | 0 | 104.69 | 45.81 | 3.52 | Yes | 1 | 1 |
5 | 415.24 | 17 | 3 | 4 | 0 | 114.80 | 45.81 | 3.70 | Yes | 1 | 1 |
6 | 415.24 | 17 | 3 | 4 | 0 | 114.80 | 45.81 | 3.72 | Yes | 1 | 2 |
7 | 504.15 | 17 | 3 | 4 | 0 | 120.18 | 45.81 | 3.80 | Yes | 1 | 2 |
8 | 490.12 | 17 | 3 | 4 | 0 | 115.21 | 45.81 | 3.51 | Yes | 1 | 1 |
9 | 401.22 | 17 | 3 | 4 | 0 | 109.83 | 45.81 | 3.49 | Yes | 1 | 2 |
10 | 490.12 | 17 | 3 | 4 | 0 | 115.21 | 45.81 | 3.51 | Yes | 1 | 1 |
11 | 490.12 | 17 | 3 | 4 | 0 | 115.21 | 45.81 | 3.74 | Yes | 1 | 2 |
12 | 401.22 | 17 | 3 | 4 | 0 | 109.83 | 45.81 | 3.35 | Yes | 1 | 1 |
13 | 490.12 | 17 | 3 | 4 | 0 | 115.21 | 45.81 | 3.70 | Yes | 1 | 2 |
14 | 401.22 | 17 | 3 | 4 | 0 | 109.83 | 45.81 | 3.49 | Yes | 1 | 2 |
15 | 472.25 | 17 | 3 | 4 | 0 | 117.49 | 45.81 | 3.67 | Yes | 1 | 2 |
16 | 425.25 | 17 | 3 | 4 | 0 | 112.48 | 45.81 | 3.76 | Yes | 1 | 1 |
17 | 380.80 | 17 | 3 | 4 | 0 | 109.79 | 45.81 | 3.72 | Yes | 1 | 1 |
18 | 366.77 | 17 | 3 | 4 | 0 | 104.82 | 45.81 | 3.29 | Yes | 1 | 1 |
MW Molecular weight (<500 mg/mol), nAH number of aromatic heavy atoms, nRB rotatable bonds, HBA Hydrogen bond acceptors, HBD Hydrogen bond donors, MR molecular refractivity, TPSA Topological polar surface area, BBB blood-brain barrier