Sim 03 — ADME / BCS Prediction

Physicochemical Properties

Molecular Weight 400

LogP 2.5

H-Bond Donors 2

H-Bond Acceptors 5

Solubility (mg/mL) 0.1

Permeability (×10⁻⁶ cm/s) 2

Dose (mg) 100

Governing Equations

Lipinski's Rule of Five (≤1 violation = pass)
  MW ≤ 500, LogP ≤ 5, HBD ≤ 5, HBA ≤ 10

BCS Classification:
  Class I:  High Sol, High Perm  (best)
  Class II: Low Sol,  High Perm  (dissolution-limited)
  Class III:High Sol, Low Perm  (permeability-limited)
  Class IV: Low Sol,  Low Perm  (poor)

Dose/Solubility Ratio = Dose (mg) / Solubility (mg/mL)
  High solubility if ≤ 250 mL (pH 1–7.5)

Predicted Fa (fraction absorbed):
  Fa ≈ 1 - exp(-2·Peff)  (simplified)