Table 1.
Predicted pharmacokinetic properties of Apocynin derivatives.
| Compound | Absorption Level | AlogP98 | BBB Level | CYP2D6 | Hepatotoxicity | PPB | PSA2D | Solubility Level |
|---|---|---|---|---|---|---|---|---|
| D1 | 0 | 1.311 | 2 | FALSE | FALSE | FALSE | 47.046 | 4 |
| D5 | 0 | 4.445 | 1 | TRUE | FALSE | TRUE | 47.971 | 2 |
| D6 | 0 | 4.65 | 1 | TRUE | FALSE | TRUE | 47.971 | 2 |
| D13 | 0 | 2.636 | 2 | FALSE | FALSE | TRUE | 59.856 | 3 |
| D14 | 0 | 2.841 | 2 | TRUE | TRUE | TRUE | 59.856 | 3 |
| D16 | 0 | 2.603 | 3 | FALSE | TRUE | TRUE | 77.716 | 3 |
| D21 | 0 | 3.047 | 2 | FALSE | TRUE | TRUE | 59.856 | 3 |
| D22 | 0 | 3.3 | 2 | TRUE | TRUE | TRUE | 59.856 | 3 |
| D31 | 0 | 4.04 | 1 | TRUE | FALSE | TRUE | 47.046 | 2 |
| D33 | 0 | 3.376 | 1 | TRUE | FALSE | TRUE | 47.046 | 3 |
| D34 | 0 | 3.581 | 1 | TRUE | TRUE | TRUE | 47.046 | 3 |
AlogP98: lipophilicity descriptor. Absorption Level: 0, good; 1, moderate; 2, low; 3, very low. BBB level: 0, very high penetrate; 1, high; 2, medium; 3, low; 4, undefined. CYP2D6 prediction: to evaluate the CYP2D6 inhibitory effects of drugs using the cutoff Bayesian score of 0.161 (obtained by minimizing the total number of false positives and false negatives). Hepatotoxic prediction: to evaluate the potential human hepatotoxicity using the cutoff Bayesian score of −4.154 (obtained by minimizing the total number of false positives and false negatives). PPB prediction: to devaluate the plasma proteins bound effects of drugs (highly bound: ≥90% bound, using the cutoff Bayesian score of −2.209 obtained by minimizing the total number of false positives and false negatives). PSA-2D: Polar surface area. Solubility level: 0, extremely low; 1, very low; 2, low; 3, good; 4, optimal; 5, too soluble. PPB, plasmatic protein binding.