Table 4 The calculated physico-chemical properties of the synthesized compounds 7a–o for predicting absorption procedure.

From: Arylmethylene hydrazine derivatives containing 1,3-dimethylbarbituric moiety as novel urease inhibitors

No.

Qikpro

pkCSM

Log Swata

PCaco-2b

% HOAc

metabd

RO3 Ve

Log S

LogCaco-2f

%HIAg

7a

− 3.276

466.539

88.163

0

0

− 2.82

0.491

63.68

7b

− 3.452

52.356

67.24

2

0

− 2.73

− 0.051

54.28

7c

− 3.558

463.086

63.67

1

0

− 2.42

0.490

51.12

7d

− 3.750

466.982

88.503

3

0

− 3.42

0.315

60.12

7e

− 5.027

466.528

96.113

0

0

− 4.23

1.11

93.61

7f

− 4.043

466.707

90.100

0

0

− 3.52

0.50

67.59

7g

− 4.164

466.609

90.490

0

0

− 3.69

0.492

67.71

7h

− 3.326

61.598

67.243

1

0

− 3.43

− 0.184

62.36

7i

− 3.317

56.002

66.181

1

0

− 3.39

− 0.185

62.43

7j

− 4.539

469.380

92.283

0

0

− 4.21

0.874

92.05

7k

− 3.941

56.434

68.846

1

0

− 4.01

− 0.203

63.57

7l

− 4.088

61.624

70.194

1

0

− 4.01

− 0.20

63.60

7m

− 3.210

453.274

86.260

1

0

− 3.10

0.486

70.21

7n

− 3.997

453.958

89.268

1

0

− 3.83

0.493

74.30

7o

− 4.484

471.159

92.678

0

0

− 3.23

0.448

94.16

Hu

1.1

38.71

40.93

1

0

0.70

0.494

73.12

  1. aPredicted aqueous solubility in mol dm−3 (− 6.5 to 0.5) (QPlogS > − 5.7).
  2. bPredicted Caco-2 cell permeability in nm/s.
  3. cPercentage human oral absorption (< 25% is poor and > 80% is high).
  4. dNumber of likely metabolic reactions (Primary Metabolites < 7).
  5. eNumber of violations of Jorgensen’s rule of three. Compounds with fewer (preferably no) violations of these rules are more likely to be orally available.
  6. fPredicted Caco-2 cell permeability of a given compound is given as the log Papp in 10−6 cm/s.
  7. gPercent of human intestinal absorption, (< 30% is poor and > 30% is high).
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