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. 2017 Jun 22;11:1859–1870. doi: 10.2147/DDDT.S130601

Table 3.

Predicted toxicity risk parameters (MUT, TUMO, IRRI and REP) of active withanolide analogs

Compound Toxicity risk parameters
Drug-likeness parameters (Osiris)
MUT TUMO IRRI REP CLP S DL DS
2,3-Dihydrowithaferin A-3-beta-O-sulfate Medium risk No risk Medium risk No risk −0.06 −3.25 1.93 0.36
12-Deoxy-withastramonolide Medium risk No risk Medium risk No risk 2.55 −4.47 1.24 0.35
Withanolide 1 High risk No risk Medium risk No risk 2.27 −4.43 −1.81 0.16
Withanolide 2 High risk High risk Medium risk No risk 0.92 −3.9 −2.85 0.15
Withanolide 3 Medium risk No risk Medium risk No risk 2.49 −4.4 1.54 0.34
Withanolide 4 High risk No risk High risk No risk 3.5 −4.98 −1.04 0.13
Withanolide 5 Medium risk No risk Medium risk No risk 2.55 −4.47 124 0.35
Withanolide A High risk No risk High risk No risk 2.3 −4.53 −0.63 0.15
Withaferin A Medium risk No risk Medium risk No risk 2.55 −4.47 1.69 0.37
Withanolide D High risk No risk High risk No risk 2.13 −4.48 −0.43 0.16
CID_73621 High risk No risk High risk No risk 0.93 −3.63 0.97 0.21
CID_135887 Medium risk No risk High risk No risk 2.18 −3.96 1.31 0.21
CID_301754 High risk No risk High risk No risk 2.3 −4.53 0.14 0.17
CID_435144 High risk No risk High risk No risk 1.6 −3.76 0.83 0.2
CID_3034071 High risk No risk High risk No risk 2.78 −4.58 −0.19 0.15
CID_5315323 High risk No risk High risk No risk 3.5 −4.98 −0.6 0.14
CID_10161347 High risk No risk High risk No risk 3.5 −4.98 −0.6 0.14
CID_10413139 High risk No risk High risk No risk 2.44 −4.48 −0.41 0.16
CID_11294368 High risk No risk High risk No risk 2.3 −4.53 −0.63 0.15
CID_53477765 High risk No risk High risk No risk 2.02 −4.35 0.06 0.18
CID_161671 High risk No risk High risk No risk 2.3 −4.53 0.14 0.17
CID_135887 High risk No risk High risk No risk 2.71 −4.3 0.7 0.19
CID_161671 High risk No risk High risk No risk 3.6 −5.26 1.65 0.17
CID_301751 High risk No risk High risk No risk 2.44 −4.58 −0.49 0.15
CID_3372729 High risk No risk High risk No risk 1.76 −4.03 −0.41 0.16
CID_301751 High risk No risk High risk No risk 2.44 −4.49 0.55 0.15
SID_50526634 High risk No risk High risk No risk 3.5 −4.96 −0.6 0.14
CID_11294368 High risk No risk High risk No risk 2.98 −4.74 −0.44 0.14
CID_161671 High risk No risk High risk No risk 2.3 −4.53 0.14 0.17
CPT High risk High risk No risk Medium risk 1.48 −2.74 5.35 0.25

Abbreviations: MUT, mutagenicity; TUMO, tumorigenicity; IRRI, irritation; REP, reproduction; CLP, CLogP; S, solubility; DL, drug-likeness; DS, drug score.