Table 2 Pharmacokinetic (ADMET) properties
Category | Property with Unit | Compound’s ID |  | |||
|---|---|---|---|---|---|---|
NPC6836 | NPC227980 | NPC227485 | Zrl15 | |||
Absorption | Water solubility (log mol/L) | −1.971 | −2.726 | −4.748 | −1.563 | |
Intestinal absorption (%) | 19.146 | 30.207 | 99.683 | 67.684 | ||
Skin permeability(log Kp) | −2.735 | -2.735 | −2.735 | −3.28 | ||
Distribution | VDss (human) (log L/kg) | 0.186 | -0.245 | −0.658 | −0.133 | |
BBB permeability | −1.399 | -1.386 | 1.398 | −0.664 | ||
CNS permeability (log PS) | −5.669 | -5.675 | −1.078 | −3.55 | ||
Metabolism | CYP2D6 substrate | No | No | No | No | |
CYP3A4 substrate | No | No | No | No | ||
CYP1A2 inhibitor | No | No | No | No | ||
CYP2C19 inhibitor | No | No | No | No | ||
CYP2C9 inhibitor | No | No | No | No | ||
Excretion | Total Clearance(log ml/min/kg) | 0.767 | 1.14 | 0.749 | 0.497 | |
Renal OCT2 substrate | No | No | No | No | ||
Toxicity | AMES toxicity | No | No | No | No | |
Max. tolerated dose (human) (log mg/kg/day) | −0.043 | 0.046 | 2.647 | 0.897 | ||
Oral Rat Acute Toxicity (LD50) (mol/kg) | 2.977 | 3.405 | −0.476 | 2.414 | ||
Hepatotoxicity | No | No | No | Yes | ||
Skin Sensitization | No | No | No | No | ||