Table 6.
Prediction of some of ADMET properties of hit compounds using admetSAR server.
| Models | 2b | 3b | 5a | 9a | 9i | |
|---|---|---|---|---|---|---|
| Absorption | Blood-Brain Barrier | BBB+ | BBB+ | BBB+ | BBB+ | BBB- |
| Human Intestinal Absorption | HIA+ | HIA+ | HIA+ | HIA+ | HIA+ | |
| Renal Organic Cation Transporter | Non-inhibitor | Non-inhibitor | Non-inhibitor | Non-inhibitor | Non-inhibitor | |
| Metabolism | CYP450 3A4 Substrate | Non-substrate | Substrate | Substrate | Non-substrate | Substrate |
| CYP450 1A2 Inhibitor | Inhibitor | Inhibitor | Inhibitor | Inhibitor | Inhibitor | |
| CYP450 2D6 inhibitor | Non-inhibitor | Non-inhibitor | Non-inhibitor | Non-inhibitor | Non-inhibitor | |
| CYP450 3A4 Inhibitor | Inhibitor | Non-inhibitor | Non-inhibitor | Inhibitor | Inhibitor | |
| Toxicity | Human Ether-a-go-go-Related Gene Inhibition I | Weak inhibitor | Weak inhibitor | Weak inhibitor | Weak inhibitor | Weak inhibitor |
| Human Ether –a-go-go Related Gene Inhibition II | Non-inhibitor | Non-inhibitor | Non-inhibitor | Non-inhibitor | Non-inhibitor | |
| AMES Toxicity | Non AMES toxic | Non AMES toxic | Non AMES toxic | Non AMES toxic | AMES toxic | |
| Carcinogens | Non-carcinogens | Non-carcinogens | Non-carcinogens | Non-carcinogens | Non-carcinogens | |
| Honey Bee Toxicity | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | |
| Acute Oral Toxicity | III | III | III | III | III | |
| Carcinogenicity (three class) | Non-required | Non-required | Non-required | Non-required | Danger | |
| Rat Acute Toxicity (LD50, mol/kg) | 2.6533 | 2.4214 | 2.3609 | 2.5460 | 2.4924 | |
| Aqueous solubility (Log s) | −4.2840 | −4.0964 | −4.2184 | −4.2955 | −3.8523 |