Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors

Table 14

Molecular properties of the seven carotenoid pigments calculated to verify the Lipinski's rule of five.

Molecule	miLogP	TPSA	nAtoms	nON	nOHNH	nviol	nrotb	Volume	MW
Astaxanthin	8.60	74.60	44	4	2	2	10	612.41	596.85
β-Cryptoxanthin	9.64	20.23	41	1	1	2	10	600.01	552.89
Fucoxanthin	8.49	96.36	48	6	2	2	12	664.84	658.92
Myxol	9.17	60.68	43	3	3	2	13	620.72	584.88
Siphonaxanthin	8.32	77.75	44	4	3	2	12	624.71	600.88
Siphonein	9.96	83.83	57	5	2	2	23	823.05	781.17
Zeaxanthin	9.39	40.46	42	2	2	2	10	608.05	568.89