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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