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Strange values for partition coefficient #353
I'm new to using Pk-sim, just practicing with a basic PBPK model for clofazimine, which his highly lipophilic drug that accumulate mainly in adipose and fatty tissues mainly metabolized by liver (Cl : 0.26 l/h/kg)
Effective M.w: 429 (drug bank)
What I'm missing or doing wrong ?
Some initial thoughts:
In our experience, DrugBank LogP is often too high by some margin. LogD (@ph 7.4) or LogMA is more likely to be the right input for PK-Sim.
What Partitioning Calculation Method did you use? For a highly lipophilic drug, I would recommend Rodgers and Rowland.
If you have data for B:P try first setting R&R as the calculation method, then decrease lipophilicity (Calculated LogP of ~7 often compare to LogD ~5) and maybe increase fu and see where you end up.
Hope this helps,