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. 2010 Jan 12;15(1):288–304. doi: 10.3390/molecules15010288

Table 1.

Comparison of the calculated lipophilicities (log P/Clog P) with the determined log k values.

graphic file with name molecules-15-00288-i001.jpg
Comp. R log k log P/Clog P log P
ChemOffice ACD/LogP
1 5-NO2 0.5695 1.69 / 2.0836 2.00 ± 0.32
2 5-SO3H-7-NO2 0.1479 0.37 / -0.703 1.70 ± 0.88
3 5-SO3H-7-Br 0.3786 1.72 / -0.004 2.39 ± 0.91
4 graphic file with name molecules-15-00288-i002.jpg 0.3293 0.61 / 1.43775 1.19 ± 0.81
5 5-SO2NHCH(CH3)2 0.3373 2.17 / 2.5697 1.97 ± 0.78
6 5-SO2NHC2H4Ph 0.3349 3.17 / 3.83597 3.29 ± 0.79
7 5-SO2NHC4H8Ph 0.3902 4.09 / 4.74397 4.18 ± 0.78
8 graphic file with name molecules-15-00288-i003.jpg 0.3583 1.33 / 0.93375 0.52 ± 0.73
graphic file with name molecules-15-00288-i004.jpg
Comp. R log k log P/Clog P log P
ChemOffice ACD/LogP
9 2-OH 1.5854 5.07 / 5.36425 5.62 ± 0.35
10 4-OH 1.5866 5.07 / 5.36425 6.37 ± 0.36
11 2,4-OH 1.5858 4.68 / 4.69725 5.65 ± 0.37
12 3,5-OH 1.5867 4.68 / 4.69725 6.20 ± 0.37
13 2-OH-5-OAc 1.5864 4.66 / 4.89345 4.87 ± 0.36
14 graphic file with name molecules-15-00288-i005.jpg 2.5760 8.88 / 9.92051 10.50 ± 0.39