ADMET | COMPOUNDS | |||||||||||||||||||||||||
Type | Properties | 58a | 58b | 58c | 58d | 58e | 58f | 58g | 58h | 58i | 58j | Amsc | Etop | |||||||||||||
Absorption | Water solubility (log mol/L) | −4.358 | −4.426 | −4.179 | −4.754 | −5.034 | −5.125 | −4.855 | −5.203 | −4.669 | −4.392 | −4.889 | −3.487 | |||||||||||||
Caco-2 permeability (log Papp in 10 cm/s) | 1.367 | 1.373 | 1.335 | 1.150 | 1.193 | 1.253 | 1.372 | 1.251 | 1.371 | 0.593 | 0.579 | 0.403 | ||||||||||||||
Intestinal absorption (human) (% Absorbed) | 94.024 | 93.957 | 94.926 | 92.892 | 95.07 | 91.044 | 91.946 | 90.977 | 92.036 | 89.82 | 94.938 | 75.614 | ||||||||||||||
Skin Permeability (log Kp) | −2.787 | −2.786 | −2.79 | −2.817 | −2.832 | −2.876 | −2.883 | −2.874 | −2.807 | −2.917 | −2.734 | −2.735 | ||||||||||||||
P-glycoprotein substrate | No | No | No | No | No | Yes | Yes | Yes | Yes | Yes | Yes | Yes | ||||||||||||||
P-glycoprotein I inhibitor | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | ||||||||||||||
P-glycoprotein II inhibitor | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | ||||||||||||||
Distribution | VDss (human) (log L/kg) | −0.007 | 0.012 | −0.157 | 0.032 | 0.038 | 0.170 | 0.012 | 0.189 | 0.092 | −0.028 | −0.987 | −0.218 | |||||||||||||
Fraction unbound (human) | 0.028 | 0.025 | 0.042 | 0.052 | 0.061 | 0.046 | 0.066 | 0.043 | 0.079 | 0.078 | 0.120 | 0.038 | ||||||||||||||
BBB permeability (log BB) | −0.006 | −0.007 | −0.013 | −0.006 | −0.423 | 0.122 | 0.115 | 0.120 | 0.154 | −0.164 | −0.096 | −1.567 | ||||||||||||||
CNS permeability (log PS) | −1.522 | −1.499 | −1.676 | −1.664 | −1.871 | −1.365 | −1.519 | −1.343 | −1.546 | −1.670 | −2.200 | −4.115 | ||||||||||||||
Metabolism | CYP2D6 substrate | No | No | No | No | No | No | No | No | No | No | No | No | |||||||||||||
CYP3A4 substrate | No | No | No | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | ||||||||||||||
CYP1A2 inhibitor | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | No | ||||||||||||||
CYP2C19 inhibitor | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | No | ||||||||||||||
CYP2C9 inhibitor | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | No | ||||||||||||||
CYP2D6 inhibitor | No | No | No | No | No | No | No | No | No | No | No | No | ||||||||||||||
CYP3A4 inhibitor | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | No | Yes | No | ||||||||||||||
Excretion | Total Clearance (log ml/min/kg) | 0.116 | 0.094 | −0.042 | 0.141 | 0.276 | −0.017 | −0.035 | −0.039 | −0.028 | −0.004 | 0.246 | −0.068 | |||||||||||||
Renal OCT2 substrate | No | No | No | No | No | No | No | No | No | No | No | No | ||||||||||||||
Toxicity | AMES toxicity | Yes | Yes | Yes | Yes | No | Yes | Yes | Yes | Yes | Yes | Yes | No | |||||||||||||
Max. tolerated dose (human) (log mg/kg/day) | 0.254 | 0.254 | 0.236 | −0.008 | 0.063 | −0.011 | −0.039 | −0.01 | 0.085 | −0.093 | 0.266 | 0.171 | ||||||||||||||
| hERG I inhibitor | No | No | No | No | No | No | No | No | No | No | No | No | |||||||||||||
hERG II inhibitor | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | No | ||||||||||||||
Oral Rat Acute Toxicity (LD50) (mol/kg) | 2.743 | 2.752 | 2.701 | 2.797 | 2.812 | 2.948 | 2.910 | 2.955 | 2.777 | 2.879 | 1.960 | 3.250 | ||||||||||||||
Oral Rat Chronic Toxicity (LOAEL) (log mg/kg_bw/day) | 1.118 | 1.092 | 1.243 | 1.585 | 1.481 | 1.011 | 1.163 | 0.983 | 1.702 | 1.258 | 1.400 | 2.429 | ||||||||||||||
Hepatotoxicity | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | No | ||||||||||||||
Skin Sensitisation | No | No | No | No | No | No | No | No | No | No | No | No | ||||||||||||||
T. Pyriformis toxicity (log ug/L) | 0.393 | 0.392 | 0.395 | 0.424 | 0.388 | 0.513 | 0.563 | 0.512 | 0.427 | 0.479 | 0.287 | 0.285 | ||||||||||||||
Minnow toxicity (log mM) | 0.207 | 0.061 | 0.541 | −0.236 | −1.443 | 0.064 | 0.397 | −0.082 | 0.555 | 0.722 | −0.078 | 2.217 | ||||||||||||||