Table 1 Values of parameters characterizing physicochemical properties of discussed TKIs predicted using ACD/Percepta ver. 2012.

From: Unveiling the role of Ndrg1 gene on the oxidative stress induction behind the anticancer potential of styrylquinazoline derivatives

Comp.

MW

logP

HBD

HBA

RB

TPSA [Å2]

Parachor [cm3]

ka

[min− 1]

logBB

logPS

Brain plasma equilibrim rate

Imatinib

493.60

3.10

2

8

7

86.28

1110.03

0.043

-0.16

-2.0

-3.1

Gefitinib

446.90

3.70

1

7

8

68.74

921.04

0.049

0.12

-1.4

-2.9

Erlotinib

393.44

3.05

1

7

11

74.73

877.68

0.050

-0.84

-1.5

-2.6

Lapatinib

581.06

5.22

2

8

11

114.73

1159.20

0.046

-0.50

-1.4

-3.5

Afatinib

485.94

3.44

2

8

8

88.61

980.17

0.044

-0.46

-2.0

-3.3

KIN-281

492.87

6.01

3

5

9

67.07

1027.98

0.047

0.31

-2.3

-4.4

KIN-236

503.46

5.99

1

6

11

59.51

1079.62

0.047

0.41

-2.0

-4.2

CP-31398

362.47

3.72

1

5

8

50.28

834.47

0.048

0.00

-1.7

-3.2

IS20

397.43

4.59

1

6

5

65.50

839.46

0.051

-0.33

-1.1

-3.1

  1. Molecular weight (MW), lipophilicity (log P), number of H-bond donors (HBD), number of H-bond acceptors (HBA), number of rotatable bonds (RB), topological polar surface area (TPSA), absorption rate in human jejunum at pH 6.5 (ka), permeability across BBB (logBB - concentration of drug in brain divided by concentration in blood), rate of brain penetration (logPS - permeability surface-area product).
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