Table 9.
The pharmacokinetic parameters of tested compounds (pkCSM-Biosig Lab—University of Melbourne http://biosig.unimelb.edu.au; accessed on 15 September 2022).
| Compound | MW | nHBA | nHBD | nROT | TPSA (Å2) | Caco-2 Perm. (log Papp, cm/s) |
|---|---|---|---|---|---|---|
| 2 | 542.80 | 4 | 2 | 6 | 83.83 | 0.633 |
| 2a | 579.87 | 4 | 2 | 7 | 75.63 | 0.703 |
| 2b | 611.91 | 5 | 1 | 6 | 76.07 | 0.713 |
| 2c | 609.94 | 4 | 1 | 6 | 66.84 | 0.611 |
| 2d | 627.97 | 5 | 1 | 6 | 66.84 | 0.627 |
| 2e | 647.99 | 4 | 2 | 7 | 75.63 | 0.654 |
| 3 | 554.81 | 4 | 2 | 5 | 83.83 | 0.653 |
| 3a | 591.88 | 4 | 2 | 6 | 75.63 | 0.723 |
| 3b | 623.92 | 5 | 1 | 5 | 76.07 | 0.733 |
| 3c | 621.95 | 4 | 1 | 5 | 66.84 | 0.631 |
| 3d | 639.98 | 5 | 1 | 5 | 66.84 | 0.647 |
| 3e | 660.00 | 4 | 2 | 6 | 75.63 | 0.674 |
| 4 | 556.83 | 4 | 2 | 7 | 83.83 | 0.609 |
| 4a | 593.89 | 4 | 2 | 8 | 75.63 | 0.708 |
| 4b | 625.94 | 5 | 1 | 7 | 76.07 | 0.719 |
| 4c | 623.96 | 4 | 1 | 7 | 66.84 | 0.617 |
| 4d | 642.00 | 5 | 1 | 7 | 66.84 | 0.633 |
| 4e | 662.01 | 4 | 2 | 8 | 75.63 | 0.659 |
| 5 | 612.94 | 4 | 2 | 11 | 83.83 | 0.461 |
| 5a | 650.00 | 4 | 2 | 12 | 75.63 | 0.569 |
| 5b | 682.04 | 5 | 1 | 11 | 76.07 | 0.580 |
| 5c | 680.07 | 4 | 1 | 11 | 66.84 | 0.478 |
| 5d | 698.11 | 5 | 1 | 11 | 66.84 | 0.494 |
| 5e | 718.12 | 4 | 2 | 12 | 75.63 | 0.521 |
| 6 | 590.85 | 4 | 2 | 5 | 83.83 | 0.683 |
| 6a | 627.91 | 4 | 2 | 6 | 75.63 | 0.668 |
| 6b | 659.95 | 5 | 1 | 5 | 76.07 | 0.699 |
| 6c | 657.98 | 4 | 1 | 5 | 66.84 | 0.614 |
| 6d | 676.02 | 5 | 1 | 5 | 66.84 | 0.630 |
| 6e | 696.03 | 4 | 2 | 6 | 75.63 | 0.620 |
| 7 | 590.85 | 4 | 2 | 5 | 83.83 | 0.714 |
| 7a | 627.91 | 4 | 2 | 6 | 75.63 | 0.724 |
| 7b | 659.95 | 5 | 1 | 5 | 76.07 | 0.736 |
| 7c | 657.98 | 4 | 1 | 5 | 66.84 | 0.652 |
| 7d | 676.02 | 5 | 1 | 5 | 66.84 | 0.667 |
| 7e | 696.03 | 4 | 2 | 6 | 75.63 | 0.675 |
| 8 | 540.79 | 4 | 2 | 5 | 83.83 | 0.661 |
| 9 | 574.87 | 5 | 2 | 7 | 83.83 | 0.684 |