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. 2025 Aug 22;15(36):30001–30025. doi: 10.1039/d5ra04238k

Table 8. In silico toxicity properties for synthesized compounds as calculated by ‘ADMETlab 2.0’ (https://admetmesh.scbdd.com/).

Compounds hERG H-HT DILI AMES toxicity Rat oral acute toxicity FDAMDD Skin sensitization Carcinogenicity Eye corrosion Eye irritation Respiratory toxicity
4a 0.055 0.881 0.979 0.998 0.076 0.526 0.52 0.971 0.133 0.97 0.899
4b 0.011 0.832 0.978 0.99 0.15 0.499 0.254 0.955 0.028 0.946 0.922
4c 0.008 0.889 0.976 0.993 0.117 0.262 0.283 0.96 0.081 0.967 0.914
4d 0.016 0.926 0.976 0.993 0.132 0.417 0.289 0.97 0.04 0.958 0.912
4e 0.012 0.885 0.979 0.994 0.127 0.701 0.243 0.97 0.016 0.962 0.874
4f 0.007 0.905 0.971 0.984 0.175 0.383 0.159 0.941 0.032 0.917 0.95
4g 0.026 0.982 0.984 0.988 0.521 0.665 0.132 0.97 0.004 0.294 0.916
4h 0.011 0.65 0.977 0.98 0.105 0.457 0.328 0.957 0.199 0.973 0.936
4i 0.006 0.881 0.976 0.993 0.258 0.298 0.337 0.959 0.136 0.974 0.933
4j 0.013 0.711 0.977 0.986 0.055 0.668 0.25 0.955 0.025 0.916 0.947
4k 0.007 0.857 0.977 0.989 0.165 0.303 0.292 0.962 0.063 0.966 0.932
4l 0.03 0.952 0.978 0.993 0.273 0.762 0.323 0.967 0.036 0.955 0.94
4m 0.009 0.85 0.975 0.988 0.122 0.664 0.28 0.954 0.056 0.934 0.921
4n 0.008 0.865 0.974 0.987 0.182 0.568 0.323 0.962 0.088 0.959 0.934