Table 4.
Pharmacokinetic properties of N3 and green tea polyphenols.
| Compound | MW | H-Ac | H-Do | Nrot | TPSA | LogP | IA | TC | LD50 | HT | AT | MTD | NLV |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N3 | 684.82 | 10 | 5 | 23 | 196.88 | 2.1352 | 62.162 | 0.843 | 4.355 | Yes | No | −0.341 | 2 |
| Epigallocatechin (EGC) | 306.27 | 7 | 6 | 1 | 130.61 | 1.2517 | 54.128 | 0.328 | 2.492 | No | No | 0.506 | 1 |
| Gallocatechin (GC) | 306.27 | 7 | 6 | 1 | 130.61 | 1.2517 | 54.128 | 0.328 | 2.492 | No | No | 0.506 | 1 |
| Catechin (C) | 290.27 | 6 | 5 | 1 | 110.38 | 1.5461 | 68.829 | 0.183 | 2.428 | No | No | 0.438 | 0 |
| Epicatechin (EC) | 290.27 | 6 | 5 | 1 | 110.38 | 1.5461 | 68.829 | 0.183 | 2.428 | No | No | 0.438 | 0 |
| Catechin gallate (CG) | 442.37 | 10 | 7 | 4 | 177.14 | 2.5276 | 62.096 | −0.169 | 2.558 | No | No | 0.449 | 1 |
| Epigallocatechin gallate (EGCG) | 458.37 | 11 | 8 | 4 | 197.37 | 2.2332 | 47.395 | 0.292 | 2.522 | No | No | 0.441 | 2 |
| Epicatechin gallate (ECG) | 442.37 | 10 | 7 | 4 | 177.14 | 2.5276 | 62.096 | −0.169 | 2.558 | No | No | 0.449 | 1 |
| Gallocatechin-3-gallate (GCG) | 458.37 | 11 | 8 | 4 | 197.37 | 2.2332 | 47.395 | 0.292 | 2.522 | No | No | 0.441 | 2 |
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, hepatotoxicity; AT, AMES toxicity; MTD, maximum tolerated dose for human (log mg/kg/day); NLV, no. of Lipinski rule violation.