Antimicrobial structure activity relationship of five anthraquinones of emodine type isolated from Vismia laurentii

Table 2 Physicochemical properties of compounds tested in this work

QSAR indipendent variables^a	Tested compounds
QSAR indipendent variables^a	A	B	C	D	E
Log K_O/W	8.67	4.950	4.570	6.790	13.450
S_W (mg/L)	3.25^a10⁻⁵	0.083	0.563	0.003	4.93^a10⁻¹¹
S_tens°	52	58.600	63.700	57.800	59.300
Polarz	45.760	38.600	29.310	39.260	77.650
MW (g/mol)	406.17	362.00	284.06	352.00	674.28
HD	2	2	2	2	4
HA	5	6	5	5	8
R_f	0.80	0.76	0.86	0.80	0.60
IN	13	12	11	12	23

Log K _O/W partition coefficient, S _W water solubility, S_tens superficial tension, Polarz polarizability, MW molecular weight, HD hydrogen bond donor, HA hydrogen bond acceptor, R _f polarity degree, IN insaturation number
^aThe Compound polarity (Rf) was assessed by Thin Layer Chromatography method. The number of hydrogen bond acceptors (HA) and donors (HD) were assessed by calculations with literature available equations. Partition coefficient (LogK_O/W), water solubility (S_W), superficial tension (S_tens°) and polarizability (Polarz) properties were obtained by using the following predicting softwares: SMILES Translator and Structure File Generator, ACDLABS and EPIWEB version 4.1

ISSN: 1471-2180