Physicochemical and biochemical parameters used in the pemetrexed PBPK model

Compound namePemetrexed
Compound typeDiprotic acidShih et al., 1997
Molecular weight427.4Shih et al., 1997
Molecular formulaC20H21N5O6Shih et al., 1997
Fraction unbound plasma (fu)0.19Measured
Blood to plasma ratio (B:P)0.55Predicted
cLogP−0.797Predicted chemaxon
pKa 1 (acid)3.23Measured
pKa 2 (acid)4.4Measured
Dose (mg/m2)500
Route of administrationInfusion i.v.
Infusion time (min)10
CLint passive (ml/min per 106 cells)8.0 10−6Measured
Km OAT3 (μM)18.2Measured
Vmax OAT3 (pmol/min per 106 cells)185Measured
Intrinsic uptake clearance (CLint,T) OAT4 (μl/min per 106 cells)0.99Measured
REF OAT35.3Fitted