Table 3.
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.