Computational Chemistry Tools

Free CADD calculators for discovery teams. Every calculation runs through the site API — no sign-up needed. Property and similarity outputs are simplified heuristic estimates, not validated predictions; verify with established chemistry software and experimental data.

IC50 ↔ pIC50 Converter

pIC50 = −log10(IC50 in M). Enter either value.

IC50 (nM)

pIC50

Solubility Predictor (ESOL)

Aqueous-solubility estimate from SMILES. Try CCO or c1ccccc1.

SMILES

LogP Calculator

Fragment-based Crippen-style estimate from SMILES.

SMILES

LogD Calculator

LogD at a given pH (simple ionisation correction).

SMILES

Ligand Efficiency Calculator

LE = pIC50 / heavy atoms · LLE = pIC50 − LogP.

IC50 (nM)

SMILES (for atom count + LogP)

Similarity Search

Tanimoto similarity over a simple hashed fingerprint. One target SMILES per line.

Query SMILES

Library SMILES (one per line)

Research use only — all values are estimates. Validate experimentally before any decision. See the disclaimer.