Table 5. ADME analysis of top ten MPP phytochemical inhibitors by using SwissADME.
|
Parameter |
Topmost Main Protease Protein Inhibitors of SARS-CoV-2 |
||||||||||
|
Azadirachtin |
Baicalin |
Saponin |
SennosideA |
||||||||
|
Physico-chemical parameters |
Formula |
C35H44O16 |
C27H30O16 |
C29H24O12 |
C21H20O11 |
C21H20O12 |
C21H20O12 |
C21H18O11 |
C58H94O27 |
C42H38O20 |
C21H22O9 |
|
Molecular weight |
720.71 g/mol |
610.52 g/mol |
564.49 g/mol |
448.38 g/mol |
464.38 g/mol |
464.38 g/mol |
446.36 g/mol |
1223.35 g/mol |
862.74 g/mol |
418.39 g/mol |
|
|
Molar Refractivity |
165.92 |
141.38 |
143.98 |
108.13 |
110.16 |
110.16 |
106.72 |
285.71 |
202.80 |
101.96 |
|
|
TPSA |
215.34 Ų |
269.43 Ų |
217.60 Ų |
190.28 Ų |
210.51 Ų |
210.51 Ų |
187.12 Ų |
422.05 Ų |
347.96 Ų |
167.91 Ų |
|
|
Lipophilicity |
Log Po/w (iLOGP) |
2.90 |
0.46 |
0.66 |
1.29 |
0.94 |
1.45 |
1.75 |
3.66 |
1.93 |
1.40 |
|
Log Po/w (XLOGP3) |
1.09 |
-0.33 |
2.38 |
0.72 |
0.36 |
0.36 |
1.11 |
-2.67 |
1.20 |
-0.12 |
|
|
Log Po/w (WLOGP) |
-0.20 |
-1.69 |
1.56 |
-0.24 |
-0.54 |
-0.54 |
0.14 |
-4.07 |
-1.10 |
-1.04 |
|
|
Log Po/w (MLOGP) |
-0.47 |
-3.89 |
-0.79 |
-2.10 |
-2.59 |
-2.59 |
-1.63 |
-6.13 |
-3.15 |
-1.59 |
|
|
Log Po/w (SILICOS-IT) |
1.07 |
-2.11 |
1.56 |
-0.12 |
-0.59 |
-0.59 |
-0.10 |
-4.09 |
-0.74 |
0.18 |
|
|
Consensus Log Po/w |
0.88 |
-1.51 |
1.07 |
-0.09 |
-0.48 |
-0.38 |
0.25 |
-2.66 |
-0.37 |
-0.24 |
|
|
Pharmaco-kinetics |
GI absorption |
Low |
Low |
Low |
Low |
Low |
Low |
Low |
Low |
Low |
Low |
|
BBB permeant |
No |
No |
No |
No |
No |
No |
No |
No |
No |
No |
|
|
P-gp substrate |
Yes |
Yes |
No |
No |
No |
No |
Yes |
Yes |
Yes |
No |
|
|
CYP1A2 inhibitor |
No |
No |
No |
No |
No |
No |
No |
No |
No |
No |
|
|
CYP2C19 inhibitor |
No |
No |
No |
No |
No |
No |
No |
No |
No |
No |
|
|
CYP2C9 inhibitor |
No |
No |
Yes |
No |
No |
No |
No |
No |
No |
No |
|
|
CYP2D6 inhibitor |
No |
No |
No |
No |
No |
No |
No |
No |
No |
No |
|
|
CYP3A4 inhibitor |
No |
No |
Yes |
No |
No |
No |
No |
No |
No |
No |
|
|
Log Kp skin-permeation |
-9.92cm/s |
-10.26 cm/s |
-8.05 cm/s |
-8.52 cm/s |
-8.88 cm/s |
-8.88 cm/s |
-8.23cm/s |
-15.66 cm/s |
-10.71 cm/s |
-8.94 cm/s |
|
|
Log S (SILICOS-IT) |
-1.40 |
-0.29 |
-4.22 |
-2.10 |
-1.51 |
-1.51 |
-2.22 |
2.70 |
-2.90 |
-1.79 |
|
|
Water Solubility |
Solubility |
3.33e-02 mg/ml; 4.62e-05 mol/l |
3.08e-01 mg/ml; 5.05e-04 mol/l |
3.39e-02 mg/ml; 6.01e-05 mol/l |
3.55e+00 mg/ml; 7.91e-03 mol/l |
1.43e+01 mg/ml; 3.08e-02 mol/l |
1.43e+01 mg/ml; 3.08e-02 mol/l |
2.67e+00 mg/ml; 5.98e-03 mol/l |
6.09e+05 mg/ml; 4.98e+02 mol/l |
1.07e+00 mg/ml; 1.24e-03 mol/l |
6.77e+00 mg/ml; 1.62e-02 mol/l |