Table 1.

Simcyp™ inputs for maraviroc
Parameter	Value
Molecular weight	513.7
Log P	2.4
pKa (basic)	7.3
Blood/plasma ratio	0.59
fu (plasma)	0.25
Fa	0.58 (100 mg); 0.83 (300 mg)
Ka (h−1)	0.5
Vss (l kg−1)	2.5
CLint (rhCYP3A4) (µl min−1 pmol−1)	1.7 (0.34 after ISEF adjustment)
fu(mic)	0.86
CLR (l h−1)	12

Simcyp™ inputs for atazanavir
Parameter	Value
Molecular weight	704.9
Log P	2.12
pKa	Neutral
Blood/plasma ratio	0.75
fu (plasma)	0.14
Fa	1
Ka (h−1)	1.5
Vss (l kg−1)	1.2
CL/F (l h−1)	20
CLR (l h−1)	0.5
CYP3A4
Ki (reversible) (µM)	2.3
KI (µM)	1
kinact (h−1)	3.6
fu(mic)	1

ISEF, intersystem extrapolation factor.