Table 4 Predicted ADMET properties of the selected ligands.
Descriptor | Model Name | Altertoxin X | Cladosporol H | 17\(\upbeta\)-Estradiol |
|---|---|---|---|---|
Absorption | Water solubility (log mol/L) | − 5.463 | − 3.442 | − 3.803 |
Caco2 permeability (log Papp in 10\(^{-6}\) cm/s | 1.612 | 0.794 | 1.766 | |
Intestinal absorption (human) (% Absorbed | 95.815 | 100 | 93.898 | |
Skin Permeability | − 2.738 | − 2.753 | 2.970 | |
P-glycoprotein substrate | Yes | Yes | Yes | |
P-glycoprotein I inhibitor | No | No | No | |
P-glycoprotein II inhibitor | Yes | No | No | |
Distribution | VDss (human) (log L/kg) | 0.025 | 0.069 | 0.549 |
Fraction unbound (human) (Fu) | 0.007 | 0.054 | 0.111 | |
BBB permeability | 0.331 | 0.029 | − 0.072 | |
CNC permeability (log PS) | − 1.839 | − 2.067 | − 1.330 | |
Metabolism | CYP2D6 substrate | No | No | No |
CYP3A4 substrate | Yes | Yes | Yes | |
CYP1A2 inhibitor | Yes | Yes | Yes | |
CYP2C19 inhibitor | Yes | Yes | Yes | |
CYP2C9 inhibitor | Yes | Yes | Yes | |
CYP2D6 inhibitor | No | No | No | |
CYP3A4 inhibitor | No | Yes | No | |
Excretion | Total Clearance (log ml/min/kg) | 0.003 | 0.148 | 0.784 |
Renal OCT2 substrate | No | No | No | |
Toxicity | AMES toxicity | Yes | No | No |
Max. tolerated dose (human) (log mg/kg/day) | 0.521 | − 0.544 | − 0.677 | |
hERG I inhibitor | No | No | No | |
hERG II inhibitor | Yes | No | Yes | |
Oral Rat Acute Toxicity (LD50) (mol/kg) | 2.375 | 2.321 | 2.697 | |
Oral Rat Chronic Toxicity (LOAEL) (log mg/kg\(\_\)bw/day) | 1.610 | 1.847 | 1.993 | |
Hepatotoxicity | No | No | No | |
Skin Sensitization | No | No | No | |
T. pyriformis (log \(\upmu\)g/L) | 0.391 | 0.356 | 1.163 | |
Minnow toxicity (log mM) | − 0.589 | 0.904 | 0.541 |
