Table 1.
Pharmacokinetic properties of Broussonetia papyrifera polyphenols.
| Compound | MW | H-Ac | H-Do | Nrot | TPSA | LogP | IA | TC | LD50 | HT | AT | MTD | NLV |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 324.37 | 4 | 3 | 5 | 77.76 | 4.2082 | 90.04 | 0.12 | 2.014 | No | No | −0.048 | 0 |
| C2 | 340.37 | 5 | 4 | 5 | 97.99 | 3.9138 | 74.186 | 0.049 | 2.181 | No | No | 0.168 | 0 |
| C3 | 322.35 | 4 | 1 | 1 | 55.76 | 4.2829 | 93.773 | −0.095 | 2.523 | No | No | −0.149 | 0 |
| C4 | 438.47 | 7 | 5 | 5 | 131.36 | 5.0054 | 88.145 | 0.265 | 2.655 | No | No | 0.656 | 0 |
| C5 | 398.41 | 7 | 3 | 5 | 109.36 | 4.1027 | 84.297 | 0.486 | 2.334 | No | No | 0.297 | 0 |
| C6 | 394.50 | 5 | 3 | 5 | 69.92 | 5.8871 | 89.903 | 0.578 | 2.108 | No | No | 0.029 | 0 |
| C7 | 392.49 | 4 | 2 | 3 | 58.92 | 5.857 | 91.551 | 0.382 | 2.643 | No | No | −0.545 | 0 |
| C8 | 426.50 | 6 | 4 | 3 | 99.38 | 4.2381 | 71.921 | 0.253 | 2.518 | No | No | 0.373 | 0 |
| C9 | 396.52 | 4 | 4 | 8 | 80.92 | 5.7017 | 89.18 | 0.478 | 2.215 | No | No | 0.501 | 0 |
| C10 | 410.55 | 4 | 3 | 9 | 69.92 | 6.0047 | 89.174 | 0.71 | 1.994 | No | No | 0.415 | 1 |
MW = Molecular weight (g/mol); H-Ac = No. of hydrogen bond acceptor; 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; HT = Hepatoxicity; AT = AMES toxicity; MTD = Maximum tolerated dose for human (log mg/kg/day); NLV = No. of Lipinski rule violation.