Table 2: ADME and pharmacological parameters prediction for the ligands substituted 2-(1-furan-2-yl)-4-(5-phenyl-4H-1,2,4-triazol-3-yl) quinoline using ADMET/SAR.
Ligands |
PlogBBa |
PCacob |
logHIAc |
logpGI (Non-Substrate)d |
logpGI (Non-Inhibitor)e |
PlogSf |
logpappg |
7a |
0.9835 |
0.5000 |
1.0000 |
0.8668 |
0.9113 |
-3.0191 |
1.3623 |
7b |
0.9835 |
0.5000 |
1.0000 |
0.8668 |
0.9113 |
-3.0191 |
1.3623 |
7c |
0.9867 |
0.5053 |
1.0000 |
0.8623 |
0.9033 |
-2.9650 |
1.3260 |
7d |
0.9850 |
0.5440 |
1.0000 |
0.8667 |
0.8749 |
-3.5746 |
1.5276 |
7e |
0.9751 |
0.5276 |
1.0000 |
0.7918 |
0.8490 |
-3.4071 |
1.4645 |
7f |
0.9037 |
0.5989 |
1.0000 |
0.8280 |
0.6705 |
-3.5041 |
1.4564 |
7g |
0.9400 |
0.5597 |
1.0000 |
0.7963 |
0.7894 |
-3.8666 |
1.3829 |
7h |
0.8150 |
0.5166 |
1.0000 |
0.8118 |
0.8213 |
-3.5165 |
1.3111 |
7i |
0.9238 |
0.5394 |
1.0000 |
0.8096 |
0.8990 |
-3.6950 |
1.6543 |
7j |
0.9789 |
0.5096 |
1.0000 |
0.8660 |
0.9316 |
-2.8715 |
1.3218 |
7k |
0.9672 |
0.5480 |
1.0000 |
0.8628 |
0.8707 |
-2.9824 |
1.6034 |
7l |
0.9812 |
0.5521 |
1.0000 |
0.8707 |
0.8829 |
-3.7053 |
1.5793 |
7m |
0.9369 |
0.5219 |
1.0000 |
0.8437 |
0.8589 |
-3.7860 |
1.6637 |
7n |
0.9808 |
0.5329 |
1.0000 |
0.8529 |
0.8219 |
-4.1954 |
1.4859 |
7o |
0.9495 |
0.5871 |
1.0000 |
0.7959 |
0.7011 |
-3.4370 |
1.1852 |
Pyrazinamide |
0.9745 |
0.7222 |
0.9813 |
0.8760 |
0.9731 |
-0.8476 |
1.3021 |
Ciprofloxacin |
0.9655 |
0.8956 |
0.9795 |
0.9116 |
0.9231 |
-3.4638 |
0.8090 |
Streptomycin |
0.9712 |
0.6968 |
0.8824 |
0.8177 |
0.9230 |
-2.0122 |
-0.5128 |
aPredicted blood / brain barrier partion coefficient (1-high penetration, 2- medium penetration and 3- low penetration). bpredicted Caco-2 cell permeability in nm / s (acceptable range -1 is poor, +1 is great). cpredicted human intestinal absorption in nm / s (acceptable range 0 is poor, >1 is great). dpredictedP-glycoprotein Substrate in nm / s (acceptable range of -5 is poor, 1 is great). epredictedP-glycoprotein inhibitor in nm / s (acceptable range 0-1). fpredictedaqueous solubility, (Concern value is 0-2 highly soluble). gpredictedCaco-2 cell Permeability in cm / s (Concern value is -1 to 1).