Table 9 The overall results of ADMET drug scanning of these lead ligands.
Comp. 4a | Comp. 4b | Comp. 4c | Comp. 4d | Comp. 5a | Comp. 7a | |
|---|---|---|---|---|---|---|
Absorption Blood-brainbarrier | + | + | + | + | + | + |
Humanintestinal absorption | + | + | + | + | + | + |
Caco-2 permeability | + | + | − | + | + | + |
P-Glycoprotein substrate | S | S | S | S | S | S |
P-Glycoprotein Inhibitor | Non-I | Non-I | Non-I | Non-I | I | Non-I |
Renal organic Cation transporter | Non-I | Non-I | Non-I | Non-I | I | Non-I |
Metabolism CYP450 2C9 substrate | Non-S | Non-S | Non-S | Non-S | Non-S | Non-S |
CYP450 2D6 substrate | Non-S | Non-S | Non-S | Non-S | S | Non-S |
CYP450 3A4 substrate | Non-S | Non-S | Non-S | Non-S | Non-S | Non-S |
CYP450 1A2 inhibitor | I | I | Non-I | I | Non-I | Non-I |
CYP450 2C9 inhibitor | Non- I | Non- I | Non-I | Non-I | I | Non-I |
CYP450 2D6 inhibitor | Non- I | Non- I | Non-I | Non-I | Non-I | Non-I |
CYP450 2C19 inhibitor | Non- I | I | Non-I | Non-I | I | Non-I |
CYP450 3A4 inhibitor | Non- I | Non- I | I | Non-I | I | Non-I |
CYP inhibitory promiscuity | Low | High | Low | Low | High | Low |
Toxicity AMES toxicity | Non | Non | AMES Toxic | Non | Non | Non |
Carcinogens | Non | Non | Non | Non | Non | Non |
