. 2023 Jul 13;66(14):9797–9822. doi: 10.1021/acs.jmedchem.3c00608

Table 2. Computed Octanol/Water Log P Values, Log S Values (S in mol·dm^–3), and Experimental Solubility (in μM) of Selected Compounds in PBS pH 7.5, 1 μM ZnCl₂, 1 mM DTT, 10% D₂O, and 1% DMSO-d₆.

			solubility and aggregation in PBS buffer by NMR
compound	Plog Po/w	Plog S	20 μM	50 μM	100 μM	aggregation
inh-2	6.38	–6.56	<5	<5	<5	no
analog-1	6.096	–6.695	<5	<5	<5	no
16	6.349	–6.196	<5	<5	<5	no
17	5.688	-6.447	<5	<5	<5	no
12	5.677	-6.432	20	50	100	no
29	5.569	-6.371	<5	<5	<5	no
34	5.345	–5.741	10	10	10	no
40	5.342	–5.7	20	30	30	no
42	4.043	–4.279	20	40	5	no

Table 2. Computed Octanol/Water Log P Values, Log S Values (S in mol·dm–3), and Experimental Solubility (in μM) of Selected Compounds in PBS pH 7.5, 1 μM ZnCl2, 1 mM DTT, 10% D2O, and 1% DMSO-d6.