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Table 4 Qikprop calculated ADMET properties of the top three hits

From: Discovery and identification of potential anti-melanogenic active constituents of Bletilla striata by zebrafish model and molecular docking

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

  1. 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