Table 1.
ADMET profile of potential five multi-targeted virtual hits
| ADMET profile | S-258282355 | S-258012947 | S-259417539 | S-258002927 | S-259411474 |
|---|---|---|---|---|---|
| BBB penetration | + | + | + | + | + |
| HIA | + | + | + | + | + |
| Caco-2 permeabilty | + | − | − | + | − |
| Aqueous solubility | −3.9498 | −2.1264 | −3.7602 | −4.5343 | −3.7813 |
| P-gp | |||||
| Substrate | − | − | + | − | − |
| Inhibitor | − | − | − | + | + |
| CYP450 substrate | |||||
| CYP450 2C9 | − | − | − | − | − |
| CYP450 2D6 | − | − | − | − | − |
| CYP450 3A4 | + | + | + | + | + |
| CYP450 inhibitor | |||||
| CYP450 1A2 inhibitor | − | − | + | − | − |
| CYP450 2C9 inhibitor | − | − | + | − | − |
| CYP450 2D6 inhibitor | + | − | − | − | − |
| CYP450 2C19 inhibitor | − | − | + | − | − |
| CYP450 3A4 inhibitor | − | − | − | − | − |
| CYP IP | High | Low | High | Low | High |
| ROCT | − | − | − | − | − |
Abbreviations: ADMET, absorption, distribution, metabolism, excretion, and toxicity; BBB, blood–brain barrier; HIA, human intestinal absorption; CYP, cytochrome P; IP, inhibitory promiscuity; ROCT, renal organic cation transporter; +, present; −, not present.