Quinoline and Quinazoline Alkaloids against COVID-19: An In Silico Multitarget Approach
Table 2
Physicochemical properties of selected compounds.
Compound no.
MW (g/mol)
NRBs
NHBAs
NHBDs
TPSA (A°2)
Consensus logPo/w
Water solubility class
1
193.16
0
4
4
93.55
0.66
Soluble
2
259.3
2
4
1
51.58
2.44
Soluble
3
189.21
1
2
0
31.23
1.73
Soluble
4
188.18
1
3
1
62.82
1.2
Soluble
5
185.22
1
2
0
25.42
2.39
Soluble
6
311.42
5
2
0
21.7
3.93
Moderately soluble
7
283.36
3
2
1
32.7
3.29
Moderately soluble
8
295.38
3
2
0
21.7
3.83
Moderately soluble
9
301.34
2
4
0
49.69
2.61
Soluble
10
301.34
2
4
0
49.69
2.61
Soluble
11
301.34
2
5
2
76.38
1.04
Soluble
12
317.34
1
3
1
59.91
3.09
Moderately soluble
13
331.37
1
3
0
49.05
3.02
Moderately soluble
14
248.24
0
3
0
51.96
2.16
Soluble
15
472.49
0
7
2
118.7
1.58
Moderately soluble
16
488.49
0
8
2
130.14
1.25
Moderately soluble
17
358.35
2
4
2
101.79
1.9
Moderately soluble
18
471.51
2
6
3
121.5
1.6
Moderately soluble
19
516.55
5
8
1
124.77
2.45
Moderately soluble
20
485.53
2
6
3
121.5
1.82
Moderately soluble
21
360.37
2
4
3
104.95
1.51
Soluble
22
418.45
3
5
3
118.26
1.47
Moderately soluble
23
418.45
3
5
3
118.26
1.47
Moderately soluble
24
344.37
2
3
2
84.72
2.04
Moderately soluble
25
516.59
5
7
1
100.54
2.93
Moderately soluble
26
342.35
0
3
2
84.72
1.79
Moderately soluble
27
393.43
3
5
2
85.12
2.96
Moderately soluble
LogPo/w: partition coefficient; NHBDs: number of hydrogen bond donors; NHBAs: number of hydrogen bond acceptors; NRBs: number of rotatable bonds; TPSA: topological surface area.
