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. 2020 Aug 24:1–14. doi: 10.1080/07391102.2020.1811773

Table 3.

ADME Properties of selected inhibitors of Nsp9 replicase.

S. No Compound Molecular formula ADME Properties (Lipinki’s Rule of Five)
Structure Drug likeliness
Properties Value
1. Conivaptan C32H26N4O2 Molecular weight (<500Da) 498.57 graphic file with name TBSD_A_1811773_ILG0002_C.gif Yes
LogP (<5) 5
H-Bond donor (5) 2
H-bond acceptor (<10) 3
Violations 0
2. Telmisartan C33H30N402 Molecular weight (<500Da) 514.62 graphic file with name TBSD_A_1811773_ILG0003_C.gif Yes
LogP (<5) 5.9
H-Bond donor (5) 1
H-bond acceptor (<10) 4
Violations 2
3. Phaitanthrin D C17H12N203 Molecular weight (<500Da) 292.29 graphic file with name TBSD_A_1811773_ILG0004_C.gif Yes
LogP (<5) 1.7
H-Bond donor (5) 1
H-bond acceptor (<10) 3
Violations 0
4. Phytosterols C29H50O Molecular weight (<500Da) 414.71 graphic file with name TBSD_A_1811773_ILG0005_C.gif Yes
LogP (<5) 7.1
H-Bond donor (5) 1
H-bond acceptor (<10) 1
Violations 1
5. Withanolide R C28H38O6 Molecular weight (<500Da) 454.60 graphic file with name TBSD_A_1811773_ILG0006_C.gif Yes
LogP (<5) 3.9
H-Bond donor (5) 2
H-bond acceptor (<10) 5
Violations 0
6. Withanolide G C28H38O5 Molecular weight (<500Da) 480.64 graphic file with name TBSD_A_1811773_ILG0007_C.gif Yes
LogP (<5) 4.1
H-Bond donor (5) 1
H-bond acceptor (<10) 6
Violations 0
7. 17-alpha-hydroxywithanolide D C28H40O7 Molecular weight (<500Da) 488.61 graphic file with name TBSD_A_1811773_ILG0008_C.gif Yes
LogP (<5) 2.1
H-Bond donor (5) 4
H-bond acceptor (<10) 7
Violations 0
8 Stigmasta-5, 22-dien-3-ol C29H48O Molecular weight (<500Da) 412.69 graphic file with name TBSD_A_1811773_ILG0009_C.gif Yes
LogP (<5) 6.9
H-Bond donor (5) 1
H-bond acceptor (<10) 1
Violations 1
9. Gedunin C28H34O7 Molecular weight (<500Da) 482.57 graphic file with name TBSD_A_1811773_ILG0010_C.gif Yes
LogP (<5) 3.7
H-Bond donor (5) 0
H-bond acceptor (<10) 7
Violations 0
10. Ciclesonide C32H44O7 Molecular weight (<500Da) 540.69 graphic file with name TBSD_A_1811773_ILG0011_C.gif Yes
LogP (<5) 4.4
H-Bond donor (5) 1
H-bond acceptor (<10) 7
Violations 1
11. Ezetimibe C24H21F2NO3 Molecular weight (<500Da) 409.43 graphic file with name TBSD_A_1811773_ILG0012_C.gif Yes
LogP (<5) 4.3
H-Bond donor (5) 2
H-bond acceptor (<10) 5
Violations 1
12 Meldenin C28H38O5 Molecular weight (<500Da) 454.60 graphic file with name TBSD_A_1811773_ILG0013_C.gif Yes
LogP (<5) 4.4
H-Bond donor (5) 1
H-bond acceptor (<10) 5
Violations 0
13 Magnolol C18H18O2 Molecular weight (<500Da) 266.33 graphic file with name TBSD_A_1811773_ILG0014_C.gif Yes
LogP (<5) 4.2
H-Bond donor (5) 2
H-bond acceptor (<10) 5
Violations 0
14 Pioglitazone C19H20N2O3S Molecular weight (<500Da) 356.44 graphic file with name TBSD_A_1811773_ILG0015_C.gif Yes
LogP (<5) 3.1
H-Bond donor (5) 1
H-bond acceptor (<10) 4
Violations 0
15. Gloriosine C21H23NO6 Molecular weight (<500Da) 385.41 graphic file with name TBSD_A_1811773_ILG0016_C.gif Yes
LogP (<5) 2.1
H-Bond donor (5) 1
H-bond acceptor (<10) 6
Violations 0