Table 1 Chemoinformatic properties of phenolic derivatives

Molecular weight

318

318

302

302

312

318

346

328

Logp

2.58

2.51

2.87

2.87

3.65

3.13

4.28

3.3

LogD

2.46

2.48

2.79

2.79

3.64

3.12

4.24

3.33

logSw

− 3.21

− 3.17

− 3.3

− 3.3

− 3.77

− 3.56

− 4.38

− 3.64

Topological polar surface area

102.36

102.29

82.06

82.06

61.83

102.29

61.38

82.06

Rotatable bonds

7

7

7

7

8

7

8

8

Rigid bonds

14

14

14

14

15

14

15

15

Flexibility

0.33

0.33

0.33

0.33

0.35

0.33

0.35

0.34

Hydrogen bond donor

2

2

1

1

0

2

0

1

Hydrogen bond acceptor

7

7

6

6

5

7

5

6

Rings

2

2

2

2

2

2

2

2

Max size ring

6

6

6

6

6

6

6

6

Num charges

0

0

0

0

0

0

0

0

Total charge

0

0

0

0

0

0

0

0

Heavy atoms

23

23

22

22

23

23

24

24

Carbons atoms

17

16

16

16

18

16

18

18

Hetero atoms

6

7

6

6

5

7

6

6

Ration H/C

0.43

0.43

0.37

0.37

0.28

0.43

0.33

0.33

Lipinski violations

0

0

0

0

0

0

0

0

Solubility mg/l

12,758

13,333

11,072

11,089

7159

9022

4317

8545

Solubility forecast index

Good

Good

Good

Good

Reduced

Reduced

Reduced

Reduced

Oral_Bioavailability_VEBER

Good

Good

Good

Good

Good

Good

Good

Good

Oral_Bioavailability_EGAN;

Good

Good

Good

Good

Good

Good

Good

Good

Phospholipidosis inducer

Non-inducer

Non-inducer

Non-inducer

Non-inducer

Non-inducer

Non-inducer

Non-inducer

Non-inducer