Table 3. In Silico Physicochemical and Pharmacokinetic Properties.

Property	Desired values	1	4	5
log Sa	>1	2.1	2.1	2.0
log Db	<5	2.3	2.1	2.3
2C9 pKic	<6	5.4	5.4	5.4
BBB categoryd	–	“–”	“–”	“–”
HIA categorye	+	“+”	“+”	“+”
RF_T_Half_Lifef	stable	stable	stable	stable

^aIntrinsic aqueous solubility. A Log S ≥ 1 corresponds to intrinsic aqueous solubility of greater than 10 μM.

^bLog D: logarithm of the octanol/water partition coefficient at pH = 7.4.

^cpKi values for CYP2C9 affinity. The defined threshold is to avoid drug–drug interactions due to inhibition of CYP2C9.

^dPredicts a classification of “+” for compounds which have a log([brain]:[blood]) ≥ −0.5 and “–” for compounds which have a ratio ←0.5.

^eHuman Intestinal Absorption (HIA) Classification. Predicts a classification of “+” for compounds which are ≥30% absorbed and “–” for compounds which are <30% absorbed.

^fHuman liver microsomial stability. The descriptors were computed using the Optibrium’s ADME property calculator²⁴ within BioSolveIT’s SeeSAR.²⁵