Table 5.

Computational pharmacokinetic parameters (ADME) of TopHits9 structures.

Molecules	PPB	Hepatotoxic	CYP2D6	Solubility	BBB	IA
Hydroxychloroquine	false	true	true	3	1	0
MolPort-009-219-532	true	false	true	2	0	0
MolPort-004-996-519	true	false	false	2	1	0
MolPort-005-060-605	true	false	false	2	1	0
MolPort-005-028-274	true	false	false	2	2	0
MolPort-004-042-669	true	false	false	2	2	0
MolPort-007-913-111	false	false	false	2	1	0
MolPort-002-693-933	true	false	false	2	1	0
MolPort-005-083-430	true	false	true	2	1	0
MolPort-009-499-144	true	false	false	2	2	0

BBB, blood–brain barrier (0 (Very high penetrant); 1 (High); 2 (Medium); 3 (Low); 4 (very low) [30]; Absorption, human intestinal absorption (acceptable range: range is 0–2, where 0 is a good absorption) [28]; Aqueous solubility, (acceptable range: range is 0–3, where 3 is a good solubility) [31]; Cytochrome P450 (CYP450) 2D6 inhibition (false—non-inhibitor, true—inhibitor) [28]; PPB, plasma–protein binding (false—does not bind to plasma proteins, true—binds to plasma proteins) [32,33]; Intestinal absorption (IA).