Fig. 1.
Structures of the 22 molecules used for the SAMPL7 physical property blind prediction challenge. Log of the partition coefficient between n-octanol and water was determined via potentiometric titrations using a Sirius T3 instrument. pKa values were determined by potentiometric titrations using a Sirius T3 instrument. Log of the distribution coefficient between n-octanol and aqueous buffer at pH 7.4 were determined via potentiometric titrations using a Sirius T3 instrument, except for compounds SM27, SM28, SM30-SM34, SM36-SM39 which had log D7.4 values determined via shake-flask assay. PAMPA assay data includes effective permeability, membrane retention, and log of the apparent permeability coefficient. Permeabilities for compounds SM33, SM35, and SM39 were not determined. Compounds SM35, SM36 and SM37 are single cis configuration isomers. All other compounds are not chiral