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. 2022 Apr 5;23(7):4033. doi: 10.3390/ijms23074033

Table 6.

Cynarin and SalA Derivative with the prediction of ADME parameters.

Name CY CYm01 CYm02 SalA SalAm01 SalAm02
Binding score 1 −9.7 −9.2 −9.7 −9.8 −9.3 −9.7
MW (g/mol) 516.45 452.45 521.34 494.45 430.45 499.34
GI absorption [48] Low High High Low High High
Lipinski’s rule violation 2 ①③④ - ① ④ - -
Bioavailability score [49] 0.11 0.56 0.56 0.11 0.56 0.56

1 Binding to PDB: 6DBN (kcal/mol); 2 Lipinski’s rule: ① MW ≤ 500, ② MLOGP ≤ 4.15, ③ N or O ≤ 10, ④ NH or OH ≤ 5.