Table 6 Physicochemical properties of oxindole–benzothiazole hybrids 9a–r from SwissADME [35]
Compound ID | MW | #Rotatable bonds | #H-bond acceptors | #H-bond donors | MR | TPSA | iLOGP | BBB permeant | Pgp substrate | Lipinski #violations | Bioavailability score | Synthetic accessibility |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
9a | 428.46 | 6 | 5 | 2 | 122.66 | 120.92 | 3.08 | No | No | 0 | 0.55 | 3.42 |
9b | 442.49 | 6 | 5 | 2 | 127.63 | 120.92 | 3.29 | No | No | 0 | 0.55 | 3.55 |
9c | 458.49 | 7 | 6 | 2 | 129.15 | 130.15 | 2.81 | No | No | 0 | 0.55 | 3.6 |
9d | 473.46 | 7 | 7 | 2 | 131.48 | 166.74 | 2.42 | No | No | 0 | 0.55 | 3.57 |
9e | 462.91 | 6 | 5 | 2 | 127.67 | 120.92 | 2.93 | No | No | 0 | 0.55 | 3.4 |
9f | 507.36 | 6 | 5 | 2 | 130.36 | 120.92 | 2.88 | No | No | 1 | 0.55 | 3.49 |
9g | 458.49 | 7 | 6 | 2 | 129.15 | 130.15 | 2.69 | No | No | 0 | 0.55 | 3.57 |
9h | 472.52 | 7 | 6 | 2 | 134.12 | 130.15 | 3.02 | No | No | 0 | 0.55 | 3.7 |
9i | 488.52 | 8 | 7 | 2 | 135.65 | 139.38 | 3.23 | No | No | 0 | 0.55 | 3.77 |
9j | 503.49 | 8 | 8 | 2 | 137.98 | 175.97 | 2.36 | No | No | 2 | 0.17 | 3.72 |
9k | 492.93 | 7 | 6 | 2 | 134.16 | 130.15 | 3.09 | No | No | 0 | 0.55 | 3.56 |
9l | 537.39 | 7 | 6 | 2 | 136.85 | 130.15 | 3.34 | No | No | 1 | 0.55 | 3.64 |
9m | 458.49 | 7 | 6 | 2 | 129.15 | 130.15 | 3.39 | No | No | 0 | 0.55 | 3.52 |
9n | 472.52 | 7 | 6 | 2 | 134.12 | 130.15 | 3.52 | No | No | 0 | 0.55 | 3.65 |
9o | 488.52 | 8 | 7 | 2 | 135.65 | 139.38 | 3.26 | No | No | 0 | 0.55 | 3.71 |
9p | 503.49 | 8 | 8 | 2 | 137.98 | 175.97 | 2.5 | No | No | 2 | 0.17 | 3.67 |
9q | 492.93 | 7 | 6 | 2 | 134.16 | 130.15 | 3.25 | No | No | 0 | 0.55 | 3.51 |
9r | 537.39 | 7 | 6 | 2 | 136.85 | 130.15 | 3.42 | No | No | 1 | 0.55 | 3.59 |