Table 4 The calculation of the ADME properties of compound
Compounds id | M/W | Donor HB | Acceptor HB | Qplog pw | Qplog po/w | Qplog HERG | Qpp caco | Qpp MDCK | Rule of 5 | Rule of 3 | Human oral absorption (%) |
|---|---|---|---|---|---|---|---|---|---|---|---|
Maybridge_ 489 | 390.4 | 3.000 | 6.200 | 12.126 | 3.624 | − 7.163 | 336.989 | 2061.0 | 0 | 0 | 93 |
Enamine_87271 | 235.2 | 2.250 | 3.750 | 13.319 | 1.173 | − 2.791 | 309.798 | 406.122 | 0 | 0 | 78 |
Specs_104059 | 424.3 | 6.000 | 8.500 | 20.933 | 0.686 | − 7.082 | 3.028 | 0.937 | 1 | 1 | 100 |