Table 5 Display the relative ADMET profiles of synthesized compounds (3a-j, 4a-e and 5a-b) and standard drug (Fluconazole).
Comp. | BBBa | Caco2b | HIAc | HOBd | Carcinogens | EIe | AMES | Biodegradable | AOTf | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Val | Prob | Val | Prob | Val | Prob | Val | Prob | Val | Prob | Val | Prob | Val | Prob | Val | Prob | Prob | |
3a | + | 0.99 | + | 0.83 | + | 1.00 | + | 0.66 | - | 0.59 | - | 0.95 | - | 0.87 | - | 0.99 | 0.74 |
3b | + | 0.99 | + | 0.68 | + | 1.00 | - | 0.57 | - | 0.87 | - | 0.94 | + | 0.52 | - | 0.98 | 0.68 |
3c | + | 0.99 | + | 0.69 | + | 1.00 | + | 0.65 | - | 0.91 | - | 0.94 | - | 0.63 | - | 0.96 | 0.70 |
3d | + | 0.89 | + | 0.75 | + | 1.00 | + | 0.80 | - | 0.84 | - | 0.98 | - | 0.65 | -- | 0.96 | 0.81 |
3e | + | 0.91 | + | 0.70 | + | 1.00 | + | 0.86 | - | 0.80 | - | 0.98 | - | 0.82 | - | 0.96 | 0.81 |
3f | + | 0.95 | + | 0.75 | + | 0.99 | + | 0.79 | - | 0.89 | - | 0.95 | + | 0.54 | - | 0.84 | 0.63 |
3g | + | 0.95 | + | 0.67 | + | 1.00 | + | 0.58 | - | 0.94 | - | 0.97 | + | 0.63 | - | 0.96 | 0.58 |
3h | + | 0.98 | + | 0.57 | + | 1.00 | - | 0.68 | - | 0.90 | - | 0.96 | + | 0.79 | - | 0.96 | 0.79 |
3i | + | 0.98 | + | 0.59 | + | 1.00 | - | 0.65 | - | 0.89 | - | 0.95 | - | 0.53 | - | 0.83 | 0.62 |
3j | + | 0.98 | - | 0.54 | + | 1.00 | - | 0.51 | - | 0.90 | - | 0.97 | + | 0.52 | - | 0.79 | 0.63 |
4a | + | 0.68 | - | 0.56 | + | 0.99 | - | 0.68 | - | 0.73 | - | 0.97 | - | 0.61 | - | 1.00 | 0.60 |
4b | + | 0.78 | - | 0.57 | + | 0.99 | - | 0.60 | - | 0.72 | - | 0.99 | - | 0.64 | - | 1.00 | 0.60 |
4c | + | 0.94 | - | 0.59 | + | 1.00 | - | 0.80 | - | 0.78 | - | 0.97 | - | 0.65 | - | 1.00 | 0.74 |
4d | + | 0.94 | - | 0.61 | + | 0.99 | - | 0.76 | - | 0.77 | - | 0.97 | - | 0.72 | - | 0.99 | 0.70 |
4e | + | 0.95 | - | 0.61 | + | 0.98 | - | 0.71 | - | 0.80 | - | 0.98 | - | 0.59 | - | 1.00 | 0.64 |
5a | + | 0.54 | - | 0.54 | + | 0.99 | - | 0.64 | - | 0.73 | - | 0.95 | - | 060 | - | 1.00 | 0.58 |
5b | + | 0.64 | - | 0.54 | + | 0.98 | - | 0.64 | - | 0.74 | - | 0.97 | - | 0.60 | - | 1.00 | 0.57 |
R64 | + | 0.95 | + | 0.64 | + | 1.00 | - | 0.73 | - | 0.92 | + | 0.55 | - | 0.69 | - | 0.98 | 0.63 |
18 H | + | 0.89 | + | 0.72 | + | 0.99 | - | 0.67 | - | 0.91 | - | 0.93 | + | 0.50 | - | 1.00 | 0.71 |
Fluc.* | + | 0.93 | + | 0.88 | + | 0.98 | - | 0.87 | - | 0.72 | - | 0.82 | - | 0.54 | - | 1.00 | 0.79 |