Organic and Medicinal Chemistry Letters

Table 4 In silico physicochemical properties prediction ^a

From: Monastrol mimic Biginelli dihydropyrimidinone derivatives: synthesis, cytotoxicity screening against HepG2 and HeLa cell lines and molecular modeling study

Compound	Mol. Wt.	Log P	H donor	H acceptor	Rot. bonds	PSA (Å2)
Monastrol	292.352	3.31	1	3.25	3	85.118
3a	285.345	3.406	0	3	1	78.312
3b	299.372	3.681	0	3	1	77.135
3c	301.344	2.533	0	4.7	1	86.394
3d	303.335	3.67	0	3	1	78.367
3e	319.335	2.818	0	3	1	77.133
3f	317.362	3.919	0	4.7	1	86.585
3 g	319.79	3.925	0	3	1	78.307
3 h	333.817	4.092	0	3	1	76.989
3i	335.789	3.083	0	4.7	1	86.586
3j	319.79	3.761	0	3	1	77.458
3 k	333.817	3.812	0	3	1	75.797
3 l	335.789	2.897	0	4.7	1	86.938

^aQikProp v3.4 (Schrodinger-2010). H donor, hydrogen bond donor; H acceptor, hydrogen bond acceptor; Mol. Wt., molecular weight; Rot. bonds, number of rotational bonds; PSA, polar surface area in Å².

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