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Table 2 Physicochemical properties of compounds tested in this work

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

QSAR indipendent variablesa Tested compounds
A B C D E
Log KO/W 8.67 4.950 4.570 6.790 13.450
SW (mg/L) 3.25a10−5 0.083 0.563 0.003 4.93a10−11
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
Rf 0.80 0.76 0.86 0.80 0.60
IN 13 12 11 12 23
  1. 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
  2. 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 (LogKO/W), water solubility (SW), 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