Table 1.
Distribution of binned (Bin) molecular descriptors of the investigated compounds.
| Bin | MW1 | H-AC2 | ClogP3 | TPSA4 | FSP35 |
|---|---|---|---|---|---|
| 1 | 2 | 4 | 9 | 2 | 8 |
| 2 | 4 | 19 | 45 | 10 | 52 |
| 3 | 33 | 68 | 95 | 29 | 205 |
| 4 | 115 | 166 | 158 | 47 | 187 |
| 5 | 158 | 226 | 230 | 88 | 137 |
| 6 | 174 | 169 | 119 | 103 | 64 |
| 7 | 130 | 22 | 17 | 159 | 17 |
| 8 | 46 | 2 | 3 | 94 | 6 |
| 9 | 12 | -- | -- | 88 | -- |
| 10 | 2 | -- | -- | 39 | -- |
| 11 | -- | -- | -- | 13 | -- |
| 12 | -- | -- | -- | 4 | -- |
1 Molecular weight (MW): from ≤200 (Bin 1) to >600 (Bin 10) with increments of 50. 2 Number of H acceptors (H-AC): from 1 (Bin 1) to 8 (Bin 8) with increments of 1. 3 Calculated log P (clogP): from ≤0 (Bin 1) to >6 (Bin 8) with increments of 1. 4 Total polar surface area (TPSA): from ≤30 (Bin 1) to >130 (Bin 12) with increments of 10. 5 Aliphatic indicator (FSP3): from ≤0.1 (Bin 1) to >0.7 (Bin 8) with increments of 0.1. --: empty bin.