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Table 7 Water Solubility (Log S) values of the three predictors for curcumin, trans-resveratrol, quercetin and (1 s,4 s)-eucalyptol. The water solubility is provided in mg/ml and mol/l along with qualitative solubility classes

From: Interactions of selected cardiovascular active natural compounds with CXCR4 and CXCR7 receptors: a molecular docking, molecular dynamics, and pharmacokinetic/toxicity prediction study

 

Curcumin

Trans-resveratrol

Quercetin

(1 s,4 s)-Eucalyptol

Log S (ESOL)

−3.94

−3.62

− 3.16

− 2.52

Solubility

4.22e-02 mg/ml

1.15e-04 mol/l

5.51e-02 mg/ml

2.41e-04 mol/l

2.11e-01 mg/ml 6.98e-04 mol/l

4.63e-01 mg/ml 3.00e-03 mol/l

Class

Soluble

Soluble

Soluble

Soluble

Log S (Ali)

−4.83

− 4.07

−3.91

− 2.59

Solubility

5.50e-03 mg/ml

1.49e-05 mol/l

1.93e-02 mg/ml

8.44e-05 mol/l

3.74e-02 mg/ml 1.24e-04 mol/l

3.98e-01 mg/ml 2.58e-03 mol/l

Class

Moderately soluble

Moderately soluble

Soluble

Soluble

Log S (SILICOS-IT)

−4.45

−3.29

− 3.24

− 2.45

Solubility

1.31e-02 mg/ml

3.56e-05 mol/l

1.18e-01 mg/ml

5.16e-04 mol/l

1.73e-01 mg/ml 5.73e-04 mol/l

5.45e-01 mg/ml 3.53e-03 mol/l

Class

Moderately soluble

Soluble

Soluble

Soluble