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. 2022 May 2;8(5):e09360. doi: 10.1016/j.heliyon.2022.e09360

Table 6.

Medicinal chemistry properties of the ‘lead hit compounds’ determined using Swiss ADME server.

Compounds PAINS alerts Brenk alerts Leadlikeness violations Synthetic Accessibility
Buddlenol-A 0 2: aldehyde, michael_acceptor_1 2:
MW > 350, Rotors>7
5.56
Citrusin-B 0 0 2:
MW > 350, Rotors>7
5.98
9-hydroxycanthin-6-one 0 0 1:
MW < 250
2.02
Bruceolline-B 0 0 1:
MW > 350
5.92
Prosopine 0 0 2:
Rotors>7, XLOGP3>3.5
3.84
Fisetinidol 1: catechol_A 1: catechol 0 3.44
Picrasidine-X 0 0 0 2.44