Table 1. Experimental log P measurements for the SAMPL6 Part II log P Challenge.
Potentiometric log P measurements were per- formed with the Sirius T3 in ISA water. Triplicate measurements were performed at 25.0 ± 0.5 °C and in the presence of 150 mM KCl to control ionic strength. log P values are reported as mean ± SEM of at least three independent replicates. log P values of independent replicate measurements are presented in Table S2. A computer readable form of this table can be found in the SI documents bundle (logP_experimental_values.csv).
| Molecule ID | N1 | log P (mean ± SEM) | Assay Type | Isomeric SMILES |
|---|---|---|---|---|
| SM02 | 3 | 4.09 ± 0.03 | potentiometric octanol log P | c1ccc2c(c1)c(ncn2)Nc3cccc(c3)C(F)(F)F |
| SM04 | 3 | 3.98 ± 0.03 | potentiometric octanol log P | c1ccc2c(c1)c(ncn2)NCc3ccc(cc3)Cl |
| SM07 | 3 | 3.21 ± 0.04 | potentiometric octanol log P | c1ccc(cc1)CNc2c3ccccc3ncn2 |
| SM08 | 3 | 3.10 ± 0.03 | potentiometric octanol log P 2 | Cc1ccc2c(c1)c(c(c(=O)[nH]2)CC(=O)O)c3ccccc3 |
| SM09 | 3 | 3.03 ± 0.07 | potentiometric octanol log P | COc1cccc(c1)Nc2c3ccccc3ncn2.Cl |
| SM11 | 4 | 2.10 ± 0.04 | potentiometric octanol log P | c1ccc(cc1)n2c3c(cn2)c(ncn3)N |
| SM12 | 4 | 3.83 ± 0.03 | potentiometric octanol log P | c1ccc2c(c1)c(ncn2)Nc3cccc(c3)Cl.Cl |
| SM13 | 3 | 2.92 ± 0.04 | potentiometric octanol log P 3 | Cc1cccc(c1)Nc2c3cc(c(cc3ncn2)OC)OC |
| SM14 | 4 | 1.95 ± 0.03 | potentiometric octanol log P | c1ccc(cc1)n2cnc3c2ccc(c3)N |
| SM15 | 3 | 3.07 ± 0.03 | potentiometric octanol log P | c1ccc2c(c1)ncn2c3ccc(cc3)O |
| SM16 | 3 | 2.62 ± 0.01 | potentiometric octanol log P 3 | c1cc(c(c(c1)Cl)C(=O)Nc2ccncc2)Cl |
1
Number of replicates
2
Sample predosed with 80 μL octanol to address kinetic solubility issues
3
Sample predosed with 100 μL octanol to address kinetic solubility issues