Table 4 ADMET prediction of hit compounds.
From: High-throughput in vitro screening and in silico analysis for Zika virus inhibitor identification
Parameters | Cephalotaxine | Docusate sodium | Saikosaponin B2 | NGI-1 | AEBSF-HCl | Probucol | Aloperine |
|---|---|---|---|---|---|---|---|
Absorption | |||||||
 Water solubility (log mol/L) | − 3.081 | − 2.809 | − 2.482 | − 3.759 | − 2.087 | − 3.627 | − 2.191 |
 P-gp substrate | No | No | Yes | No | No | Yes | Yes |
 Caco-2 Permeability (log Papp in 10 –6 cm/s) | 1.221 | 0.123 | − 0.237 | 1.383 | 1.234 | 1.018 | 1.349 |
 Intestinal absorption (%) | 93.716 | 22.239 | 25.425 | 95.18 | 84.289 | 87.328 | 93.138 |
Distribution | |||||||
 VDss (human, log L/kg) | 0.831 | − 0.662 | − 0.35 | − 0.227 | 0.275 | − 0.609 | 1.299 |
 BBB permeability (logBB) | 0.19 | − 1.4 | − 1.236 | − 0.827 | − 0.188 | − 0.933 | 0.913 |
 CNS permeability (log PS) | − 2.329 | − 3.365 | − 4.224 | − 0.002 | − 2.929 | − 0.181 | − 3.062 |
 Fraction unbound (human) (Fu) | 0.396 | 0.395 | 0.343 | 0.171 | 0.471 | 0.158 | 0.685 |
Metabolism | |||||||
 CYP3A4-substrate | Yes | No | No | No | No | No | No |
 CYP2D6-substrate | No | Yes | No | Yes | No | Yes | No |
 CYP2C19-inhibitor | No | No | No | No | Yes | No | No |
 CYP1A2-inhibitor | No | No | No | No | No | No | No |
 CYP2D6-inhibitor | No | No | No | No | No | No | No |
 CYP2C9-inhibitor | No | No | No | No | No | No | No |
 CYP3A4-inhibitor | No | No | No | No | No | No | No |
Excretion | |||||||
 Total clearance (log ml/min/kg) | 1.032 | 2.111 | 0.223 | 0.175 | 1.116 | -0.103 | 0.757 |
 Toxicity | |||||||
Hepatotoxicity | Yes | No | No | Yes | Yes | No | No |
 hERG I inhibitor | No | No | No | No | No | No | No |
 hERG II inhibitor | No | No | Yes | No | No | Yes | No |
 AMES toxicity | No | No | No | No | Yes | No | No |
 Oral rat acute toxicity (LD50) (mol/kg) | 2.806 | 2.456 | 2.959 | 2.568 | 2.606 | 2.168 | 2.447 |
 Skin sensitisation | No | No | No | No | No | No | Yes |
