Table 2 ADMET profiling of nine compounds in comparison with Schrodinger's QikProp module, where 1: κ-carrageenan, 2: carrageenan/MIV-150, 3: α-carrageenan, 4: β-carrageenan, 5: carrageenan-lambda, 6: 3,6-anhydro-2-(hydrogen sulfate)-alpha-D-galactopyranose, 7: fucoidan, 8: lambda-carrageenan, 9: 3-phenyllactate

mol MW (130.0–725.0)

790.66

368.36

416.36

336.33

582.47

242.20

242.24

594.52

166.17

Dipole (1.0–12.5)

8.29

11.34

4.86

2.12

9.03

2.53

3.00

6.58

4.28

donorHB (0.0–6.0)

10

2

4

4

8

3

3

6

2

accptHB (2.0–20.0)

36.9

6.25

17.6

15.3

25.6

10.8

9.1

23.9

3.7

QPpolrz (13.0–70.0)

53.66

38.78

32.41

28.70

34.07

14.88

18.76

37.80

17.01

QPlogPw (4.0–45.0)

51.73

13.92

23.94

21.32

37.96

16.05

14.34

32.74

8.53

QPlogPo/w (− 2.0 to 6.5)

− 6.74

2.12

− 1.89

− 1.52

− 4.54

− 1.65

− 0.65

− 2.73

1.18

QPlogS (− 6.5 to 0.5)

0.46

− 5.60

− 1.30

− 1.41

− 0.23

− 0.57

− 1.20

− 0.19

− 1.13

QPlogHERG (below − 5)

− 1.57

− 4.67

− 2.49

− 3.87

1.36

− 0.40

− 1.36

1.46

− 1.97

QPPCaco (< 25 poor; > 500 great)

0.006

69.78

9.94

312.18

0.001

18.08

33.45

0.02

118.82

QPlogBB (− 3.0 to 1.2)

− 6.65

− 1.95

− 2.49

− 1.36

− 5.52

− 1.37

− 1.36

− 4.19

− 0.78

QPlogKp (− 8.0 to 1.0)

− 9.18

− 3.94

− 5.22

− 3.67

− 9.66

− 5.20

− 4.68

− 7.35

− 3.04

#metab (1–8)

9

5

4

5

4

2

3

3

2

QPlogKhsa (− 1.5 to 1.5)

− 3.61

− 0.05

− 1.73

− 1.30

− 2.58

− 1.19

− 1.09

− 2.49

− 0.73

Human Oral Absorption (1–3)

1

2

2

3

1

2

2

1

2

Human Oral Absorption (%)

0

72.38

20.74

62.63

0

39.75

50.38

0

71.0

PSA (7.0–200.0)

368.68

125.80

171.59

124.42

339.71

131.82

117.91

293.49

70.0

Rule of five

3

0

1

0

3

0

0

3

0

Rule of three

2

0

1

0

1

1

0

1

0

Jm (Kp × MW × S (μg cm⁻² h⁻¹)

0.0015

0.0001

0.1213

2.7412

0.00007

0.4030

0.312

0.0168

7.09