TABLE 3 

Quantitative APF property measurements

TransporterPharmacophore ModelHydrogen BondSp2 HybridizationLipophilicSize (large)ChargeElectroOverall Space
DonorsAcceptorsPositiveNegativePositiveNegative
OAT31143.204154.117839.695101.509213.65100219.724−117.08947124
268.1087484.3811560.94628.674773.5670−230.93587.804−289.5282173
37.92777175.6421009.03493.385636.4795.5641−193.954529.816−102.39480496
488.2388189.2571441.67925.3821058.150−138.558964.06−140.41198000
535.8698387.0691795.93923.0521148.90−197.94987.326−151.581120744
6220.122169.155894.646580.978656.9210−38.4882588.515−325.51268894
7197.147244.087881.089588.426752.0857.7324−173.197773.25−176.68266924
8123.888427.1161445.62664.117934.1160−181.445686.311−246.445116550
>9a66.121252.657850.4081164.041388.7873.3208−175.9561331.36−99.7383149940
OCT1148.177631.4811056.59570.64704.827102.6350823.36−23.6594115248
290.1057195.4951020.17716.752937.24546.18590829.391−75.020492752
389.384832.1592845.243850.424951.403110.8460997.719−20.1164134160
474.394595.9579670.303748.842882.211115.4650979.179−55.459993240
>580.1732150.189951.3371241.551355.43115.46501323.47−66.1869110124
>677.355368.1684211.241896.307962.96669.278901106.73−21.361880360
7216.391229.452556.192339.69495.40717.6656−56.1539503.882−61.26762700
8193.59217.1921639.751511.091759.8846.185901827.44−80.0704164883
9554.41158.02021109.79377.711472.479346.3940887.07−48.0251105408
OCT21211.184222.252622.403345.852501.32123.0927−69.2787498.707−75.3364115248
268.811529.6212918.67778.429899.00498.1450946.223−7.1093292752
3101.39347.913287.96825.327881.81679.3820992.614−23.1909134160
482.690886.1924667.67738.494867.966128.2940977.612−49.617193240
5133.952214.6021024.31186.251402.0376.976501347.41−64.4698110124
650239.7931078.9362.868453.107269.4180826.522−24.682780360
  • a OAT3 pharmacophore model 9 (arrowhead) was found to have higher value of positive charge and electropositive charge than the rest of OAT3 pharmacophore models. The APF property values of this model were also found to be comparable with several OCT1 models, such as OCT1 models 5 and 6 (arrowheads).