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Table 2 Computed ADME properties of synthesized 3-((7-chloroquinolin-4-yl)amino)thiazolidin-4-one analogs (4a–o) by using QikProp module of the Schrodinger software

From: Design and synthesis of new 3-((7-chloroquinolin-4-yl)amino)thiazolidin-4-one analogs as Mycobacterium tuberculosis DNA gyrase inhibitors

Qikprop parameters and recommended values MW (< 500) DHB (< 5) AHB (< 10) QPlogPo/w (< 5) QPlogS (− 6.5–0.5) #rotor (0–15) PSA (7–200) QPlogHERG (concern below − 5) QPP Caco (< 25 poor, > 500 great) QPP MDCK (< 25 poor, > 500 great) QPlogKhsa (− 1.5–1.5) QPlogBB (− 3.0–1.2) %HOA (> 80% is high, < 25% is poor) RoF (≤ 4) CNS (− 2.0 to + 2.0)
Compound
 4a 373.832 1.0 5.0 4.1 − 5.511 2 54.211 − 5.385 1868.622 7031.998 0.389 0.115 100 0 1
 4b 390.286 1.0 5 4.203 − 5.483 2 54.605 − 5.255 1870.338 6674.966 0.438 0.122 100 0 1
 4c 390.286 1 5 4.389 − 5.938 2 54.205 − 5.488 1868.967 9608.051 0.473 0.162 100 0 1
 4d 424.731 1 5 4.628 − 6.094 2 54.199 − 5.217 1869.515 10000.0 0.543 0.247 100 0 1
 4e 424.731 1 5 4.711 − 6.254 2 54.208 − 5.243 1870.583 10000.0 0.558 0.276 100 0 1
 4f 434.737 1 5 4.433 − 5.939 2 54.196 − 5.382 1862.466 10000.0 0.488 0.182 100 0 1
 4g 452.728 1 5 4.637 − 6.24 2 54.206 − 5.363 1881.89 10000.0 0.534 0.25 100 0 1
 4h 385.867 1 5.75 3.95 − 5.294 3 62.681 − 5.374 1911.71 3997.205 0.347 − 0.057 100 0 0
 4i 415.893 1 6.5 3.929 − 5.126 4 70.827 − 5.061 2011.858 4224.013 0.298 − 0.087 100 0 0
 4j 445.92 1 7.5 4.074 − 5.042 5 78.187 4.699 2155.439 4465.98 0.317 − 0.107 100 0 0
 4k 400.839 1 6 3.149 − 5.211 3 98.555 − 5.352 227.236 399.945 0.293 − 0.981 87.563 0 − 1
 4l 371.84 2 5.75 3.14 − 4.862 3 76.866 − 5.258 563.818 1068.03 0.21 − 0.558 94.571 0 0
 4m 380.851 1 6.5 3.115 − 6.063 3 80.003 − 5.55 386.886 710.884 0.183 − 0.766 91.496 0 − 1
 4n 398.909 1 6 4.4 − 6.005 3 56.846 − 5.572 2001.246 4199.933 0.529 − 0.065 100 0 0
 4o 361.863 1 5 3.84 − 5.262 2 55.275 − 5.381 1762.935 5695.384 0.307 0.061 100 0 1
 Ciprofloxacin 331.346 1 6 0.28 − 3.793 1 99.131 − 3.138 13.81 11.268 − 0.004 0.6 48.991 0 0
 Pyrazinamide 123.114 2 5 − 0.631 0.536 1 77.823 − 3.215 301.732 135.482 − 0.819 − 0.71 67.629 0 − 1
 Ethambutol 204.312 4 6.4 − 0.281 0.566 11 63.324 − 5.172 76.213 37.472 − 0.805 − 0.156 58.987 0 0
  1. MW molecular weight of the molecule, DHB estimated number of hydrogen bonds that would be donated by the solute to water molecules in an aqueous solution, AHB estimated number of hydrogen bonds that would be accepted by the solute from water molecules in an aqueous solution, #rotor number of rotatable bonds, PSA polar surface area, QPlogPo/w predicted octanol/water partition coefficient, QPlogS predicted aqueous solubility, QPlogHERG predicted IC50 value for blockage of HERG K+ channels, QPP Caco predicted apparent Caco-2 cell permeability, QPP MDCK predicted apparent MDCK cell permeability, QPlogKhsa prediction of binding to human serum albumin, QPlogBB predicted brain/blood partition coefficient, %HOA percent human oral absorption, RoF rule of five, CNS predicted central nervous system activity