Table 1.
Computational parameters of pharmacokinetics (ADME) of Shikonin pharmacophores as calculated by the ADMET Descriptor.
| Pharmacophore | AlogP | PSA_2D | Plasma Protein Binding | Hepatotoxicity | CYP2D6 Binding | Aqueous Solubility | BBB Penetration | Intestinal Absorption |
|---|---|---|---|---|---|---|---|---|
| Shikonin | 2.444 | 97.048 | True (highly bound) | True (toxic) | False (non-inhibitor) | 3 (good) | 3 (low) | 0 (good) |
| ZINC31168041 | 3.725 | 79.747 | False (poorly bounded) | False (non-toxic) | False (non-inhibitor) | 3 (good) | 4 (undefined) | 1 (moderate) |
| ZINC31168045 | 3.725 | 118.422 | False (poorly bounded) | False (non-toxic) | False (non-inhibitor) | 3 (good) | 4 (undefined) | 1 (moderate) |
| ZINC31168048 | 3.725 | 118.422 | False (poorly bounded) | False (non-toxic) | False (non-inhibitor) | 3 (good) | 4 (undefined) | 1 (moderate) |
| ZINC31168554 | 1.039 | 118.422 | False (poorly bounded) | True (toxic) | False (non-inhibitor) | 4 (optimal) | 3 (low) | 0 (good) |
Abbreviations: AlogP, the logarithm of the partition coefficient between n-octanol and water; PSA, polar surface area; BBB, blood-brain barrier.