Crinum jagus: antiproliferative studies of extracts on HepG2 cell line and in silico assessment of phytoconstituents as potential inhibitors of p53–mortalin interaction

Future Journal of Pharmaceutical Sciences

Table 5 Physicochemical parameters computed for bioactive compounds identified in Crinum jagus extracts

Compound	MW	iLog P	TPSA (A²)	HBD	HBA	Lipinski RO5 violation
Neophytadiene	278.52	5.05	0.00	0	0	0
Hexadecanoic acid methyl ester	270.45	4.41	26.30	0	2	0
n-hexadecanoic acid	256.42	3.85	37.30	1	2	0
3′,4′,5,6,7,8-hexamethoxyflavone (Nobiletin)	580.53	3.00	184.97	4	14	2
Eicosane	282.55	5.64	0.00	0	0	0
4′,5,6,7,8-pentamethoxyflavone (Tangeretin)	372.37	3.71	76.36	0	7	0
Stearic acid	284.48	4.30	37.30	1	2	0
Eicosanoic acid	312.53	4.56	37.30	1	2	0
Docosanoic acid	340.58	5.26	37.30	1	2	0
Hexadecanoic acid ethyl ester	284.48	4.65	26.30	0	2	0
Galanthamine	287.35	2.66	41.93	1	4	0
Crinamine	301.34	2.95	51.16	1	5	0

MW molecular weight (< 500), iLog Po/w = octanol/water partition coefficient (2.0–6.5), PSA polar surface area, HBD hydrogen bond donor (< 5), and HBA hydrogen bond acceptor (< 10)