Table 2.
Computed drug-likeness for Shikonin and filtered compounds by the Lipinski and Veberrule.
| Compounds | Jurs TPSA (<140 Å2) | MW (<500) | ALog P (≤5) | H-Bond Donor (≤5) | H-Bond Acceptor (≤10) | Rule of 5 Violations |
|---|---|---|---|---|---|---|
| Shikonin | 164.344 | 288.295 | 2.444 | 3 | 5 | 1 |
| ZINC31168041 | 192.687 | 432.507 | 3.725 | 4 | 7 | 1 |
| ZINC31168045 | 218.542 | 432.507 | 3.725 | 4 | 7 | 1 |
| ZINC31168048 | 186.02 | 432.507 | 3.725 | 4 | 7 | 1 |
| ZINC31168554 | 162.648 | 196.2 | 1.039 | 3 | 4 | 1 |
Abbreviations: TPSA, topological polar surface area; MW, molecular weight; LogP = octanol/water partition coefficient.