Table 4.
Qikprop calculated ADMET properties of the top three hits
| Compounds | MW | QPlog Po/w |
QPlogS | QPP Caco |
QP logBB |
QPlog Kp |
QPlog HERG |
Human oral absorption (%) | Rule of five |
|---|---|---|---|---|---|---|---|---|---|
| 3,3′,5-trimethoxybibenzyl | 272.34 | 4.31 | − 6.02 | 9906.04 | − 0.15 | − 0.15 | −7.77 | 100.00 | 2 |
| 1,8-bis(p-hydroxybenzyl)-4-methoxyphenanthrene-2,7-diol | 452.51 | 4.70 | −6.25 | 149.72 | −1.98 | −2.81 | −6.66 | 93.41 | 0 |
| blestrin B | 482.53 | 5.55 | −7.26 | 661.17 | −1.17 | −2.10 | −6.29 | 96.94 | 1 |
| blestrin D | 482.53 | 5.50 | −7.47 | 452.82 | −1.39 | −2.43 | −6.40 | 93.71 | 1 |
| 2,7-dihydroxy-1,6-bis(p-hydroxybenzyl)-4-methoxy-9,10dihydrophenanthrene | 348.40 | 3.70 | −4.91 | 375.43 | −1.23 | −2.73 | −5.50 | 94.67 | 0 |
Recommended values: MW, 130.0–725.0; QPlogPo/w, −2 - 6.5; QPlogS, −6.5 - 0.5; QPPCaco < 25 is poor and > 500 is great; QPlogBB, −3 - 1.2; QPlogKp,–8.0 - –1.0; QPlog HERG, <− 5; human oral absorption (%) > 80% is high and < 25% is poor; rule of five, max 4