Type B ribose-5-phosphate isomerase (RpiB) · T12
Trypanosoma brucei brucei TREU927
PDB 6FXS
Why selected: Parasite RpiB differs from the human counterpart and is an attractive
antiparasitic metabolism target.
Oral bioavailability (Ro5 + Veber)
Caco-2 permeability estimate
P-gp substrate likelihood
MW vs. LogP (Ro5 region)
Blue region = Lipinski space (MW ≤ 500, LogP ≤ 5). Colour = bioavailability estimate.
LogP vs. TPSA — BBB penetration landscape
CNS-MPO window: LogP 1–3, TPSA <90. Colour = BBB estimate. Low TPSA + moderate LogP = better CNS exposure.
BBB penetration
Plasma protein binding
CYP inhibition risk heatmap
Rule-based flags: CYP1A2 (fused aromatics), CYP2C9 (acidic + lipophilic), CYP2D6 (basic N + LogP), CYP3A4 (large + aromatic).
Metabolic stability
Score vs. CYP3A4 risk
hERG liability vs. docking score
hERG risk based on MW, LogP, and basic nitrogen count. Red = high cardiac risk.
Structural alert frequency
Toxicity flags
Compounds with alerts
Aquatic toxicity vs. LogP
ECOSAR-like estimates (neutral organics model). Fish 96h LC50 / Daphnia 48h EC50 / Algae 72h IC50 in mg/L. Lower = more toxic.
Aquatic classification counts
BCF & persistence
ADMET profile radar
Normalised ADMET dimensions (outer = better). Select a compound or compare multiple.
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