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Table 3 Correlation between experimental log kw values or \(\varphi\)0 values and computed log P values (calculated using different techniques)

From: Assessment of lipophilicity of newly synthesized celecoxib analogues using reversed-phase HPLC

Compound log kw \(\varphi\) 0 miLogPa ALOGPSb ACD/Labsc APLOGPc
11a 2.59 64.83 1.96 2.20 2.28 2.07
11b 3.60 69.81 2.40 2.60 2.74 2.57
11c 3.15 75.14 2.76 3.05 3.04 2.92
11d 4.78 77.99 3.21 3.38 3.5 3.33
16a 1.94 64.39 2.02 1.86 2.42 2.62
16b 2.72 72.57 2.47 1.86 2.88 2.86
17a 4.59 77.97 5.33 4.37 4.12 3.83
17b 5.18 74.52 5.78 4.60 4.58 4.09
Celecoxib 4.18 85.51 3.61 3.99 4.61 3.92
r between log kw values and computed log P valuesd   0.8397 0.9107 0.8501 0.8283
r between \(\varphi\)0 values and computed log P valuesd   0.5548 0.7263 0.8414 0.8143
  1. Correlation between experimental log kw values or \(\varphi\)0 values and computed log P values (calculated using different techniques)
  2. aCalculated using molinspiration online service (http://www.molinspiration.com/)
  3. bCalculated using ALOGPS 2.1 online service (http://www.vcclab.org/lab/alogps/)
  4. cCalculated using ACD/Labs online service (https://ilab.acdlabs.com/iLab2/)
  5. dCorrelation coefficient