Table 3.
Predicted pharmakokinetic and toxicological properties of 7.44.
| No | Description | Value |
|---|---|---|
| 7 | Permeability (PAMPA), deprotonated 7.44 | 1.51 × 10–6 cm s−1 |
| Permeability (PAMPA), protonated 7.44 | 8.51 × 10–6 cm s−1 | |
| 8 | CNS | −1 |
| QPlogBB | −0.75 | |
| QPlogHERG | −2.73 | |
| Rule of 5 | 0 | |
| Rule of 3 | 0 | |
| #stars | 0 | |
| 9 | Toxicology alert count | 0 |
| Bacterial mutagenicity | Inactive |
The pharmacokinetic properties were predicted as described in the text (PAMPA permeability) or with the Qikprop module of the Schrödinger software suite. CNS: The predicted central nervous system activity (–2 (inactive) to + 2 (active)). QPlogBB: The predicted brain-blood partition coefficient for oral drugs (recommended range: −3.0 to 1.2). QPlogHERG: the predicted IC50 value for blockage of HERG K+ channels (≥ -5 recommended). Rule of 5: number of violations of Lipinski’s rule of five (recommended £ 4). Rule of 3: number of violations of Jorgensen’s rule of three (recommended £ 2). #stars: the number of properties falling outside the 95% range of similar values for known drugs (0 (good) to 5 (bad)).
The toxicological properties were predicted with DEREK Nexus and SARAH Nexus. Toxicology alert count: number of predicted toxicophores. Bacterial mutagenicity: predicted bacterial mutagenicity in vitro.