Quinoline and Quinazoline Alkaloids against COVID-19: An In Silico Multitarget Approach

Table 3

Predicted ADME properties of selected compounds.

Molecule no.	HIA	BBB permeant	P-gp substrate	CYP1A2 inhibitor	CYP2C19 inhibitor	CYP2C9 inhibitor	CYP2D6 inhibitor	CYP3A4 inhibitor	Log Kp (cm/s)
1	High	No	No	No	Yes	No	No	Yes	−6.59
6	High	Yes	Yes	Yes	No	No	Yes	No	−6.11
7	High	Yes	No	Yes	No	No	No	No	−6.6
8	High	Yes	No	Yes	No	No	No	No	−6.7
12	High	Yes	No	No	No	No	No	No	−5.92
20	High	Yes	No	Yes	No	Yes	Yes	Yes	−4.82
21	High	Yes	No	Yes	No	No	Yes	No	−5.14
22	High	Yes	Yes	Yes	No	Yes	Yes	Yes	−4.81
28	High	Yes	No	Yes	Yes	Yes	Yes	No	−6.64
29	High	Yes	No	Yes	Yes	Yes	Yes	No	−6.64
33	High	No	Yes	No	No	No	Yes	No	−7.88
34	High	Yes	Yes	Yes	No	Yes	Yes	Yes	−6.11
35	High	Yes	Yes	Yes	No	Yes	No	Yes	−6.23
36	High	Yes	No	Yes	No	No	No	No	−6.36
54	High	No	No	No	No	No	Yes	No	−7.83
55	High	No	No	No	No	No	No	No	−7.95
56	High	No	Yes	No	Yes	No	No	No	−6.31
57	High	No	Yes	No	No	No	No	No	−7.53
58	High	No	No	No	No	No	Yes	Yes	−7.07
60	High	No	Yes	No	No	No	No	No	−7.48
61	High	No	No	No	Yes	No	No	No	−6.89
62	High	No	Yes	No	No	No	No	Yes	−7.23
63	High	No	Yes	No	No	No	No	Yes	−7.23
64	High	No	Yes	Yes	Yes	No	Yes	No	−6.4
65	High	No	Yes	No	No	No	Yes	Yes	−7.38
66	High	No	Yes	Yes	Yes	No	No	No	−6.52
69	High	No	Yes	No	No	No	Yes	Yes	−6.7

HIA: human gastrointestinal absorption; BBB permeant: blood-brain barrier permeability; P-gp substrate: permeability glycoprotein substrate; Kp: skin permeability coefficient.