Table 6.
The ADMET profile of screened top 4 compounds obtained from admetSAR server
| Parameters | Hit compounds | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| X77 (Reference) | 101,389,938 | 41,145,803 | 4,440,516 | 5035 | ||||||
| Absorption | ||||||||||
| BBB probability | BBB − /0.5768 | BBB + (0.8678) | BBB + /0.7770 | BBB + /0.7643 | BBB + /0.8661 | |||||
| HIA probability | HIA + /0.9273 | HIA + (0.9923) | HIA + /0.9503 | HIA + /0.9974 | HIA + /0.9865 | |||||
| Caco-2 permeability probability | CaCo2 − /0.6563 | Caco2 + (0.8261) | Caco2 − 0.6185 | Caco2 − /0.6938 | Caco2 − /0.8957 | |||||
| Aques solubility/logS | − 3.6185 | − 3.6516 | − 3.5469 | − 2.1712 | − 3.1832 | |||||
| P-glycoprotein Substrate | Substrate/0.5920 | substrate/0.5836 | Non-substrate (0.7576) | Substrate/0.6959 | Substrate/0.7751 | |||||
| P-glycoprotein Inhibitor | Inhibitor/0.7331 | Non-inhibitor/0.9214 | Non-inhibitor (0.7773) | Non-inhibitor/0.7415 | Non-inhibitor/0.6231 | |||||
| Renal organic cation transporter | Non-inhibitor/0.7989 | Non-inhibitor/0.8909 | Non-inhibitor (0.8521) | Non-inhibitor/0.6938 | Non-inhibitor/0.9366 | |||||
| Metabolism | ||||||||||
| CYP-2C9 substrate/inhibitor | Non-substrate/non-inhibitor | Non-substrate/non-inhibitor | Non-substrate/non-inhibitor | Non-substrate/non-inhibitor | Non-substrate/non-inhibitor | |||||
| CYP-2D6 substrate/inhibitor | Non-substrate/non-inhibitor | Non-substrate/non-inhibitor | Non-substrate/non-inhibitor | Non-substrate/non-inhibitor | Non-substrate/non-inhibitor | |||||
| CYP-3A4 substrate/inhibitor | Substrate/inhibitor | Non-substrate/non-inhibitor | Non-substrate/non-inhibitor | Substrate/non-inhibitor | Non-substrate/non-inhibitor | |||||
| CYP-1A2 inhibitor | Non-inhibitor | Non-inhibitor | Non-inhibitor | Non-inhibitor | Non-inhibitor | |||||
| CYP-2C19 inhibitor | inhibitor | Non-inhibitor | inhibitor | Non-inhibitor | Non-inhibitor | |||||
| CYP inhibitory promiscuity | High | High | High | High | High | |||||
| Toxicity | ||||||||||
| Carcinogens | Non-carcinogens | Non carcinogens | Carcinogens | Non-carcinogens | Non-carcinogens | |||||
| Human Ether-a-go-go-Related Gene Inhibition | Non-inhibitor | Non-inhibitor | Non-inhibitor | Weak-inhibitor | Non-inhibitor | |||||
| AMES toxicity | Non-AMES toxic | Non-AMES toxic | Non-AMES toxic | Non-AMES toxic | Non-AMES toxic | |||||
| Biodegradation | Not ready biodegradable | Not ready biodegradable | Not ready biodegradable | Not ready biodegradable | Not ready biodegradable | |||||
| Acute oral toxicity | III/0.6450 | III/0.7979 | III/0.5710 | III/6603 | III/0.5721 | |||||
| Rat LD50 | 2.4787 | 2.1229 | 2.4223 | 2.4223 | 2.5287 | |||||