Table 5 Empirical and predicted solubility for selected druglike molecules using different chemical representation methods

Hexobarbital

−2.67

−1.69

0.98

−2.40

0.27

Nalidixic_acid

−3.61

−1.54

2.07

−3.43

0.18

Phenanthroline

−1.61

−1.93

0.32

−1.80

0.19

Phenobarbital

−2.29

−2.14

0.15

−2.33

0.04

Sulfamethazine

−2.73

−1.56

1.17

−2.38

0.35

Bromogramine

−4.05

−1.68

2.37

−3.92

0.13

Phenazopyridine

−4.19

−2.08

2.11

−4.02

0.17

Amantadine

−1.85

−1.89

0.04

−2.12

0.27

Benzylimidazole

−2.25

−1.66

0.59

−1.51

0.75

Chlorpropamide

−3.24

−1.67

1.57

−2.89

0.35

Cimetidine

−1.69

−1.86

0.17

−1.49

0.20

Thymol

−2.18

−1.90

0.28

−2.26

0.08

Tryptamine

−3.29

−1.90

1.39

−2.91

0.39

Azathioprine

−3.2

−1.76

1.44

−2.84

0.36

Sulfathiazole

−2.68

−1.41

1.27

−2.55

0.13

Acetaminophen

−1.06

−1.50

0.44

−1.19

0.13

Diazoxide

−3.36

−1.88

1.48

−3.28

0.09

Famotidine

−2.64

−1.77

0.87

−2.58

0.06

Hydroflumethiazide

−2.96

−1.93

1.03

−2.33

0.63

Nitrofurantoin

−3.23

−1.96

1.27

−3.42

0.19

Phthalic_acid_form_I

−1.49

−1.86

0.37

−0.93

0.56

Sulfacetamide

−1.51

−1.64

0.13

−1.42

0.09

Trichloromethiazide_

Form_I

−3.18

−2.11

1.07

−2.78

0.40

2_amino_5_

Bromobenzoic_acid

−3.07

−1.57

1.50

−2.80

0.27

5_bromo_2_4_

Dihydroxybenzoic_acid

−2.62

−2.74

0.12

−2.20

0.42

Chlorzoxazone

−2.65

−2.07

0.58

−2.89

0.24

5_hydroxybenzoic_acid

−1.46

−1.31

0.15

−1.69

0.23

4_iodophenol

−1.71

−1.70

0.01

−2.00

0.29

Metronidazole

−1.22

−1.55

0.33

−1.35

0.13

Guanine

−4.42

−1.92

2.50

−4.08

0.34

Acetazolamide

−2.43

−1.69

0.74

−2.34

0.09

1_naphthol

−1.98

−1.89

0.09

−2.27

0.29

¹Morgan Fingerprint

Mean = 0.89

Mean = 0.25