Table 1.
Pharmacokinetic properties of Isatis indigotica polyphenols.
| Compound | MW | H-Ac | H-Do | Nrot | TPSA | LogP | IA | TC | LD50 | HT | AT | MTD | NLV |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Indigo | 262.26 | 3 | 2 | 1 | 65.45 | 3.19 | 91.929 | 0.334 | 2.035 | No | No | 0.132 | 0 |
| Indirubin | 262.26 | 3 | 2 | 1 | 65.45 | 3.19 | 91.285 | 0.339 | 2.378 | No | No | −0.428 | 0 |
| Indican | 295.29 | 6 | 5 | 3 | 115.17 | −0.6534 | 50.586 | 0.354 | 2.063 | Yes | No | 0.766 | 0 |
| Sinigrin | 359.37 | 10 | 5 | 7 | 199.79 | −1.7715 | 0 | 0.503 | 1.875 | No | No | 1.327 | 0 |
| β-sitosterol | 414.71 | 1 | 1 | 6 | 20.23 | 8.0248 | 94.464 | 0.628 | 2.552 | No | No | −0.621 | 1 |
| Aloeemodin | 270.24 | 5 | 3 | 1 | 94.83 | 1.3655 | 74.179 | 0.008 | 2.329 | No | Yes | −0.089 | 0 |
| Hesperetin | 302.28 | 6 | 3 | 2 | 96.22 | 2.5185 | 70.277 | 0.044 | 2.042 | No | No | 0.25 | 0 |
| Daidzein | 254.24 | 4 | 2 | 1 | 70.67 | 2.8712 | 94.839 | 0.164 | 2.164 | No | No | 0.187 | 0 |
MW = Molecular weight (g/mol); H-Ac = No. of hydrogen bond acceptors; H-Do = No. of hydrogen bond donors; Nrot = No. of rotatable bonds; TPSA = Topological polar surface area (Å2); LogP = Predicted octanol/water partition coefficient; IA = Intestinal absorption (% Absorbed); TC = Total clearance (log ml/min/kg); LD50 = Oral rat acute toxicity (mol/kg); HT = Hepatoxicity; AT = AMES toxicity; MTD = Maximum tolerated dose for human (log mg/kg/day); NLV = No. of Lipinski rule violations.