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. 2018 Feb 22;13(2):e0192548. doi: 10.1371/journal.pone.0192548

Table 3. In vitro physicochemical, stability and metabolism data.

Parameter		Unit	Value
Aqueous solubility ^a	PBS, pH 7.4	μM	7.9
	simulated intestinal fluid	μM	2.4
	simulated gastric fluid	μM	9.1
LogD ^b^,^f			3.85
Protein binding and recovery ^b^,^g		%	99–90
Permeability and recovery ^c^,^h	A-B	10⁻⁶ cm/s—%	10.4–17
Permeability and recovery ^c^,^h	B-A	10⁻⁶ cm/s—%	4.9–66
Half-life	PBS, pH 7.4 ^d	min	>240
	simulated gastric fluid ^d	min	>60
	simulated intestinal fluid ^d	min	>240
	blood (rat, Sprague-Dawley) ^d	min	6
	plasma (rat, Sprague-Dawley) ^d	min	>120
	liver microsomes (rat, Sprague-Dawley) ^e	min	20
Intr. clearance	liver microsomes (rat, Sprague-Dawley) ^e	μL/min/mg	339
CYP inhibition	1A2 (CEC substrate) ^c	% inhibition of control	36
	2D6 (MFC substrate) ^c	% inhibition of control	-19
	3A4 (BFC substrate) ^c	% inhibition of control	27
Blood partitioning (rat, Sprague-Dawley) ^d			9.2

CYP: cytochrome P450.

Test concentration:

^a 200 μM;

^b 100 μM;

^c 10 μM;

^d 1 μM;

^e 0.1 μM;

^f Partition coefficient n-octanol/PBS, pH 7.4;

^g Human plasma;

^h Caco-2, pH 7.4/7.4.