TABLE 4

In silico toxicitya

ParameterValue for compound
DB2104DB2131DB2161DB2171DB2186DB2187DB2191DB2192DB2212DB2217Bz
AMES toxicityNoNoNoNoNoNoNoNoNoNoYes
Max tolerated dose (human) (mol/kg)17.4181.3931.7581.8071.7580.7841.7581.7661.3301.5359.638
hERG1 inhibitor INoNoNoNoNoNoNoNoNoNoNo
hERG2 inhibitorYesYesYesYesYesYesYesYesYesYesNo
Oral rat acute toxicity (LD50) (mol kg−1)2.5352.9062.9242.7192.8172.8562.9242.7832.8852.8192.454
Oral rat chronic toxicity (LOAEL) (mg/kg of body wt/day)289.06846.34561.09480.16847.9731.87861.09443.45146.34542.75644.566
HepatotoxicityYesYesYesYesYesYesYesYesYesYesYes
Skin sensitizationNoNoNoNoNoNoNoNoNoNoNo
Tetrahymena pyriformis toxicity (pIGC50 [μg/liter])5.92929.92333.88431.40531.8421.25633.88431.33328.64230.47916.866
Minnow toxicity (LC50 [mM])0.5864.7323.3654.3256.0390.7393.3657.2443.5245.53444.566
  • a LD50, 50% lethal dose; LOAEL, lowest observed adverse effect level; pIGC50, negative logarithm of the concentration required to inhibit 50% growth (in log µg/liter).