Table 2 Physiochemical properties and allergenicity of AKBA and its selected derivatives against Spike protein receptor binding domain PDB ID (6MOJ) using server SwissADME and server CHAIPred.
Names | Physiochemical properties | Lipophilicity | Water solubility | Allergenicity CHAIPred | ||||
|---|---|---|---|---|---|---|---|---|
MW (g/mol) | HBA | HBD | NRB | TPSA (Å2) | Log/Po/w | Log/ESOL | ||
AKBA | 546.82 | 3 | 1 | 8 | 46.53 | 5.54 | − 9.43 | Non-allergen |
A1 | 556.82 | 5 | 1 | 7 | 72.83 | 5.11 | − 8.05 | Non-allergen |
A2 | 556.82 | 5 | 1 | 7 | 72.83 | 5.11 | − 8.05 | Non-allergen |
A3 | 581.83 | 7 | 0 | 8 | 102.35 | 5.52 | − 9.14 | Non-allergen |
A4 | 683.96 | 6 | 0 | 9 | 83.31 | 4.04 | − 9.97 | Non-allergen |
A5 | 701.95 | 7 | 0 | 9 | 83.31 | 4.15 | − 10.14 | Non-allergen |
A6 | 701.95 | 7 | 0 | 9 | 83.31 | 3.15 | − 10.14 | Non-allergen |
A7 | 680.94 | 8 | 0 | 9 | 109.61 | 5.56 | − 9.27 | Non-allergen |
C3 | 550.77 | 5 | 0 | 5 | 69.67 | 4.97 | − 7.75 | Non-allergen |
C6A | 669.89 | 7 | 0 | 7 | 100.38 | 5.34 | − 9.05 | Non-allergen |
C6B | 683.92 | 7 | 0 | 7 | 100.38 | 5.83 | − 9.37 | Non-allergen |
C6C | 683.92 | 7 | 0 | 7 | 100.38 | 5.83 | − 9.37 | Non-allergen |
C6D | 683.92 | 7 | 0 | 7 | 100.38 | 5.83 | − 9.37 | Non-allergen |
C6E | 737.89 | 10 | 0 | 8 | 100.38 | 5.79 | − 9.96 | Non-allergen |
C6F | 699.92 | 8 | 0 | 8 | 109.61 | 5.89 | − 9.15 | Non-allergen |
C6G | 748.79 | 7 | 0 | 7 | 100.38 | 5.71 | − 9.98 | Non-allergen |
C6H | 748.79 | 7 | 0 | 7 | 100.38 | 5.64 | − 9.98 | Non-allergen |
C6I | 704.34 | 7 | 0 | 7 | 100.38 | 5.45 | − 9.66 | Non-allergen |
C6J | 687.88 | 8 | 0 | 7 | 100.38 | 5.32 | − 9.22 | Non-allergen |
C6K | 737.89 | 10 | 0 | 8 | 100.38 | 5.95 | − 9.96 | Non-allergen |
