Table 8.
Comparison of absorption, distribution, metabolism, excretion, and toxicity (ADMET), Lipinski’s rule of five, and toxicity prediction by komputer assisted technology (TOPKAT) predictions for Federal Drug Agency (FDA) approved drugs and hit compounds.
| Name | ADMET Analysis | Lipinski’s Rule of Five | TOPKAT Analysis | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Solubility | BBB a | Hepato-Toxicity | Absorption | HBA b | HBD c | M.W (Da) d | Rat (Carcinogenicity) | Skin Irritancy | ||
| Female | Male | |||||||||
| MTX | 2 | 4 | TRUE | 3 | 12 | 5 | 454.447 | Single | Non | Non |
| Pralatexet | 2 | 4 | TRUE | 3 | 11 | 5 | 477.481 | Non | Non | Non |
| Pemetrexed | 3 | 4 | TRUE | 3 | 6 | 6 | 427.417 | Single | Non | Non |
| Hit1 | 3 | 3 | FALSE | 0 | 6 | 3 | 450.714 | Non | Non | Non |
| Hit2 | 3 | 3 | FALSE | 0 | 5 | 3 | 420.833 | Non | Non | Non |
| Hit3 | 3 | 3 | FALSE | 0 | 6 | 2 | 368.385 | Non | Non | Non |
a BBB: blood brain barrier level. b HBA: hydrogen bond acceptor. c HBD: hydrogen bond donor. d M.W (Da): molecular wright in Dalton.