Table 3a.
Physiochemical and Pharmacokinetics properties for tested spiropyrazole derivatives 6a, 10c, 10g, 19h, 14a and 14b.
| Properties | Compounds |
||
|---|---|---|---|
| 6a | 10c | 10g | |
| Formula | C27H19BrN2OS | C30H23BrN2O2 | C29H20BrN3O3 |
| Molecular weight | 499.42 g/mol | 523.42 g/mol | 538.39 g/mol |
| Num. of heavy atoms | 32 | 35 | 36 |
| Num. of aromatic heavy atoms | 23 | 24 | 24 |
| Num. of rotatable bonds | 3 | 4 | 4 |
| Num. H-bond acceptor (HBA) | 2 | 3 | 4 |
| Num. H-bond donors (HBD) | 0 | 0 | 0 |
| Molar reactivity | 140.44 | 149.06 | 151.39 |
| Topological Polar Surface area (TPSA) | 60.91 Ų | 41.90 Ų | 78.49 Ų |
| Lipophilicity (Log P) | 3.90 | 4.14 | 3.18 |
| Water solubility (Log S) | -7.67 (InSoluble) | -7.90 (InSoluble) | -7.88 (inSoluble) |
| Pharmacokinetics (GI absorption) | High | High | High |
| Pharmacokinetics (BBB permeant) | No | Yes | No |
| Pharmacokinetics (CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4 inhibitors) | No, No, Yes, No, No (respectively) | No, No, Yes, No, No (respectively) | No, Yes, Yes, No, No (respectively) |
| Druglikeness (Lipinski) | Yes; 1 violation: MLOGP>4.15 | No; 2 violations: MW>500, MLOGP>4.15 | No; 2 violations: MW>500, MLOGP>4.15 |