Synthesis, Characterization and In Vitro Anticancer Activity of C-5 Curcumin Analogues with Potential to Inhibit TNF-α-Induced NF-κB Activation

Table 3

Osiris calculations of new curcumin analogues (3a–3p).

Compound	Prediction of toxicity risk				Molecular properties calculations
	MUT	TUMO	IRRI	REP	M.W.	𝐶log𝑃	log𝑆	D-L	D-S
3a	G	G	G	G	532	5.04	−6.57	2.13	0.29
3b	G	G	G	G	600	6.26	−8.04	3.80	0.19
3c	G	G	G	G	600	6.26	−8.04	4.59	0.20
3d	G	G	G	G	688	6.43	−8.24	1.80	0.16
3e	G	G	G	G	568	5.15	−7.20	2.53	0.25
3f	G	G	G	G	588	6.30	−7.95	5.78	0.20
3g	Y	Y	G	G	622	4.78	−7.49	−1.47	0.09
3h	G	G	G	G	592	4.83	−6.61	3.27	0.28
3i	Y	Y	G	G	682	4.57	−7.53	−0.33	0.11
3j	G	G	G	G	648	6.09	−7.98	6.77	0.19
3k	G	G	G	G	660	6.05	−8.08	5.70	0.18
3l	G	G	G	G	560	4.61	−6.20	3.91	0.32
3m	G	G	G	G	588	5.24	−6.89	2.97	0.25
3n	G	G	G	G	620	4.40	−6.24	4.60	0.33
3o	G	G	G	G	480	5.03	−6.93	4.18	0.24
3p	G	G	G	G	680	4.19	−6.27	5.88	0.28
Curcumin	G	G	G	G	368	2.97	−3.62	−3.95	0.39

G = no toxicity risk; Y = low toxicity risk; R = high toxicity risk; MUT: mutagenic; TUMO: tumorigenic; IRRI: irritant; REP: reproductive effective; Mol. Wt.: molecular weight in g/mol; 𝐶log𝑃: log of octanol/water partition coefficient; 𝑆: solubility; D-L: drug likeness; D-S: drug score.