Table 8.
Predicted pharmacological and pharmacokinetics properties of selected A. augusta chemical compounds; here only two compounds passed the Lipinski filtering and toxicity scale.
| Parameter | CID-72 | CID-247 | CID-305 | CID-8468 | CID-73170 | CID-73659 |
|---|---|---|---|---|---|---|
| Blood-brain barrier | 0.6376 (−) | 0.9463 (+) | 0.9214 (+) | 0.5146 (−) | 0.9618 (+) | 0.6673 (+) |
| Human intestinal absorption | 0.8811 (+) | 0.8819 (+) | 0.9640 (−) | 0.9231 (+) | 1 (+) | 0.9770 (+) |
| P-gp inhibitor | 0.9948 Noninhibitor |
0.9694 Noninhibitor |
0.9540 Noninhibitor |
0.9165 Noninhibitor |
0.7670 Noninhibitor |
0.8907 Noninhibitor |
| Log p | 0.65 | −1.69 | −1.38 | 1.08 | 7.05 | 5.24 |
| hERG Inhibitor | 0.9508 Noninhibitor |
0.9340 Noninhibitor |
0.8071 Noninhibitor |
0.9545 Noninhibitor |
0.7513 Noninhibitor |
0.7017 Noninhibitor |
| AMES toxicity | 0.9326 Non AMES toxic |
0.9331 Non AMES toxic |
0.9386 Non AMES toxic |
0.9419 Non AMES toxic |
0.8996 Nontoxic |
0.9087 AMES toxic |
| Carcinogen | 0.9154 Noncarcinogens |
0.7504 Carcinogens |
0.5996 Carcinogens |
0.9046 Noncarcinogens |
0.9227 Noncarcinogens |
0.9552 Noncarcinogen |
| Molecular weight | 154.12 | 117.15 | 104.17 | 168.15 | 426.73 | 472.70 |
| Num. rotatable bonds | 1 | 2 | 2 | 2 | 0 | 1 |
| Hydrogen bond acceptors | 4 | 2 | 1 | 4 | 1 | 4 |
| Hydrogen bond donors | 3 | 0 | 1 | 2 | 1 | 3 |
| Molar refractivity | 37.45 | 28.35 | 29.69 | 41.92 | 135.14 | 137.82 |
| TPSA | 77.76 | 40.13 | 20.23 | 66.76 | 20.23 | 77.76 |
| Lipinski | Yes | No (1 violation) | Yes | Yes | No (1 violation) | No (1 violation) |
| Bioavailability | 0.56 | 0.55 | 0.55 | 0.55 | 0.55 | 0.56 |