Table 3.
ADME of the Top 20 Compounds and Helenalin
| Compounds | Solubility | BBB | CYP2D6c | Hepatotoxicd | Absorption | PPB |
|---|---|---|---|---|---|---|
| Levela | Levelb | Levele | Levelf | |||
| ZINC000012958448 | 4 | 4 | 0 | 1 | 3 | 0 |
| ZINC000014819637 | 2 | 1 | 1 | 1 | 0 | 1 |
| ZINC000015115226 | 2 | 1 | 1 | 1 | 0 | 1 |
| ZINC000006094027 | 3 | 3 | 0 | 1 | 0 | 1 |
| ZINC000013412042 | 2 | 4 | 0 | 1 | 1 | 1 |
| ZINC000014763050 | 2 | 4 | 0 | 1 | 1 | 1 |
| ZINC000008220075 | 3 | 4 | 0 | 1 | 3 | 0 |
| ZINC000014824077 | 3 | 4 | 0 | 1 | 0 | 0 |
| ZINC000014762603 | 2 | 4 | 1 | 1 | 1 | 1 |
| ZINC000014947781 | 2 | 2 | 0 | 1 | 0 | 1 |
| ZINC000000039452 | 2 | 2 | 1 | 1 | 0 | 0 |
| ZINC000014774634 | 4 | 4 | 0 | 1 | 0 | 0 |
| ZINC000013436567 | 3 | 4 | 0 | 1 | 3 | 0 |
| ZINC000003637160 | 3 | 2 | 1 | 0 | 0 | 0 |
| ZINC000004655405 | 3 | 1 | 1 | 0 | 0 | 1 |
| ZINC000004544883 | 5 | 4 | 0 | 0 | 3 | 0 |
| ZINC000004096962 | 4 | 4 | 0 | 0 | 3 | 0 |
| ZINC000019796031 | 2 | 1 | 1 | 1 | 0 | 1 |
| ZINC000001531449 | 2 | 1 | 0 | 0 | 0 | 1 |
| ZINC000043200202 | 3 | 3 | 0 | 0 | 0 | 1 |
| Helenalin | 3 | 3 | 0 | 1 | 0 | 1 |
Notes: a0, Extremely low; 1, Very low, but possible; 2, Low; 3, Good; 4, Optimal; 5, Soluble. b0, Very high penetrant; 1, High; 2, Medium; 3, Low; 4, Undefined. c0, Non-inhibitor; 1, Inhibitor. d0, Nontoxic; 1, Toxic. e0, Good; 1, Moderate; 2, Low; 3, Very low. f0, Absorbent weak; 1, Absorbent strong.