Table 5: In silico Predicted pharmacokinetic properties of seven top scoring screened hits using QikProp.

 S. No.  Comps. Code MW donar
HB
accptHB Volume PSA QlogP
o/w Predicted
metab QPlog
Khsa
% Human Oral absorption Violations of Rule of Five
 1. 355682-
 ASINEX
440.50 3 5.25 1310.31 111.49 4.011 8 0.720 88.859 0
 2. 473917-
 ASINEX
393.53 2 4.75 1293.23 73.29 4.052 9 0.853 92.347 0
 3. 494978- ASINEX 398.46 1 4.5 1263.14 97.46 4.735 5 0.956 100 0
 4. 461257-
 ASINEX
352.41 1 5.5 1152.92 58.58 3.526 6 0.497 92.912 0
 5. 659686-NCI 560.64 2 11.5 1642.68 144.22 3.84 2 0.327 73.49 1
 6. 632113-NCI 474.66 2 3.5 1593.61 62.50 7.472 3 1.591 100 1
 7. 235809-ASINEX 502.61 1 7.5 1538.98 98.30 5.536 3 1.056 82.269 2

donarHB: Hydrogen bond donar; accptHB: Hydrogen bond acceptor; metab: Number of likely metabolic reactions; QPlogKhsa: Prediction of binding to human serum albumin; Volume: Total solvent accessible volume in cubic angstrom using a probe with 1.4 Ǻ radius; PSA: Van der Waals polar surface area of nitrogen and oxygen atoms; Number of violations of Lipinski’s rule of five.