Molecular evidence / Structure → behavior
Chemistry can suggest a mechanism. Measurements establish whether it occurs. Here we gather the evidence that would eventually connect a real molecular structure to our simulated transport stages.
Existing application evidence
Choose a medicine from its drug page to load its evidence.
The evidence worksheet
Record actual measured or calculated properties with their source and assay context. Leave unknown values blank. Hypotheses are welcome, but they must remain visibly different from experimental evidence.
01 / membrane entry
Protonation depends on pH; charged and neutral fractions can cross barriers differently.
Evidence needed: Report titration or spectroscopic pKa with solvent, temperature and method.
Still needed: value, units, traceable source, assay / pH / species context.
02 / membrane entry
Lipophilicity and ionization together affect partitioning, but logD is not permeability.
Evidence needed: Provide experimental or calculated logD, pH, phase system and method.
Still needed: value, units, traceable source, assay / pH / species context.
03 / membrane entry
A compound can partition into membranes without crossing them efficiently.
Evidence needed: Specify PAMPA, Caco-2 or another assay, direction, conditions and units.
Still needed: value, units, traceable source, assay / pH / species context.
04 / efflux
Active transport can oppose uptake; a ratio is assay- and cell-system-specific.
Evidence needed: Specify transporter, cell line, inhibitor control and bidirectional flux.
Still needed: value, units, traceable source, assay / pH / species context.
05 / vessel exit
Only a fraction may be freely available, but tissue partitioning complicates the interpretation.
Evidence needed: Specify plasma species, concentration, temperature and binding assay.
Still needed: value, units, traceable source, assay / pH / species context.
06 / target capture
A single affinity number cannot reveal the speed or residence time of target engagement.
Evidence needed: Provide target construct, assay method, concentration and kon/koff with units.
Still needed: value, units, traceable source, assay / pH / species context.
This worksheet does not infer transport rates from molecular weight, SMILES, predicted logD or any other descriptor. Those relationships require an explicitly specified and independently tested model.