Cheminformatics Tools — QSAR, ADMET & Toxicity Prediction
Chemryt Pick
4-[3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
- Mutagenic
- none
- Tumorigenic
- none
- Reproductive Effective
- none
- Irritant
- none
[O-][N+](c(cc1)ccc1-c1nsc2c(N3CCOCC3)ncnc12)=O
Searches PubChem, ChEMBL, DrugBank, BindingDB, and all other ChemrytIQ sources automatically.
Molecule Intelligence
ML-Powered Molecule Intelligence Tools
SELFIES-based cheminformatics and machine learning tools for activity prediction, toxicity screening, pharmacophore modeling - from molecular structure to candidate.
ChemrytQSAR
Build and apply quantitative structure–activity relationship models using SELFIES-encoded structures and ML regression. Predict bioactivity, potency, and physicochemical endpoints from any drawn or pasted molecule.
Launch QSAR ToolChemrytPCP
Generate and screen ML-derived pharmacophore models from SELFIES or drawn structures. Identify hydrogen-bond donors/acceptors, hydrophobic centres, and aromatic features — then match against compound libraries.
Launch PCP ToolChemrytToxPred
Predict AMES mutagenicity, hERG cardiotoxicity, hepatotoxicity, and LD₅₀ using SELFIES-aware ML classifiers. Screen compounds for safety liabilities early — before synthesis or in-vitro testing.
Launch ToxPred ToolChemrytDeNovo
Generate novel drug-like molecules from scratch using generative models. Set target constraints — scaffold, property ranges, or binding site — and explore chemical space beyond known compound libraries.
Launch De Novo ToolAnalytical & Prediction Tools
Chemryt Lab Tools
ML-powered tools for thermal analysis, spectroscopy, and reaction planning — predict from structure, instantly in your browser.
ChemrytTGA
Simulate thermogravimetric analysis (TGA) curves from molecular structure. Understand decomposition temperature, mass loss steps, and thermal stability — directly in the browser.
Launch TGA ToolChemrytDSC
Predict differential scanning calorimetry (DSC) thermograms including melting points, glass transitions, and enthalpy values for pharmaceutical and material compounds.
Launch DSC ToolChemrytNMR
Predict ¹H and ¹³C NMR spectra from any SMILES or drawn structure. Visualise chemical shifts, coupling patterns, and multiplicity for research and structure verification.
Launch NMR ToolChemrytRX
Search similar reactions by structure, explore reagent sets, and interpret mechanistic steps. Full ML-powered retrosynthesis model coming soon.
Launch RX ToolWhat you can do
Chemical information workflows in one place
Molecule Search
Search molecules across integrated chemical sources using names, identifiers, structure data, or related records.
Property Analysis
Explore molecular properties, structural information, identifiers, and research-ready chemical context.
Spectra Prediction
Start prediction workflows for NMR, IR, HPLC, GC and related spectra-oriented analysis from structure.
Product Discovery
Connect analysis with chemical sourcing by moving from molecular context to product and supplier discovery.
About Chemryt
Chemryt is an online cheminformatics platform — a searchable database of 879,000+ compounds and 1,065,119 chemical reactions, combined with ML-powered prediction tools for QSAR, ADMET, toxicity screening, and spectral analysis. All tools run in your browser; no software installation required.
What is SELFIES? SELFIES (Self-Referencing Embedded Strings) is a molecular string representation designed for machine learning where every string decodes to a valid molecule — unlike SMILES, which can produce invalid structures. Chemryt uses SELFIES-aware ML models across QSAR, toxicity prediction, pharmacophore modelling, and de novo drug design, making predictions more robust for generative chemistry workflows.
Beyond core prediction tools, Chemryt offers industry-specific applications for domain teams: ChemrytSCI for surfactant and cleaning formulation, ChemrytWT for water treatment and corrosion inhibition, ChemrytMatrixIQ for hair dye and cosmetic screening, ChemrytFCM for food contact material compliance, and ChemrytAC for agrochemical discovery. Each application combines molecular search, property prediction, safety screening, and domain-specific logic for its field. Explore all industry applications →
Our platform integrates in-silico modelling and simulation with a chemical supplier directory, so researchers can move from structure search to property prediction to procurement in one place. Whether you are a pharmaceutical scientist, academic researcher, or industry professional, Chemryt consolidates chemical information, prediction tools, and sourcing — at any time, from anywhere.
CAS Number Search
| CAS Number | Mutagenic | Tumorigenic | Irritant | Reproductive | Druglikeness | Molecule Formula | ChemrytIQ |
|---|---|---|---|---|---|---|---|
| 46781-71-9 | none | none | none | none | 1.2442 | C12H16N2O2S | ChemrytIQ |
| 46781-41-3 | high | high | low | high | 4.8965 | C11H14N5I | ChemrytIQ |
| 4678-45-9 | none | none | none | none | -0.15891 | C20H34O6 | ChemrytIQ |
| 4678-44-8 | none | none | none | none | -2.7389 | C20H32O5 | ChemrytIQ |
| 4678-41-5 | none | none | none | none | 1.96 | C20H14N2O3FI | ChemrytIQ |
| 4678-27-7 | none | none | none | none | 1.039 | C15H10NOCl | ChemrytIQ |
Common Questions
Frequently Asked Questions
- What is Chemryt?
- Chemryt is an online cheminformatics platform with a searchable database of 879,000+ compounds and 1,065,119 chemical reactions, combined with ML-powered tools for QSAR, ADMET, toxicity, and spectral analysis (NMR, UV-Vis, IR, HPLC, GC). All tools run in the browser — no installation required.
- What is SELFIES, and why does Chemryt use it?
- SELFIES (Self-Referencing Embedded Strings) is a molecular string representation where every string decodes to a valid molecule. Chemryt uses SELFIES-aware ML models for QSAR, toxicity, pharmacophore modelling, and de novo drug design, making predictions more robust for generative chemistry.
- How do I predict ADMET properties online?
- Open ChemrytIQ and enter a SMILES string, InChI, CAS number, or compound name. ChemrytIQ retrieves ADMET, QSAR, and toxicity data from PubChem, ChEMBL, DrugBank, and BindingDB, then applies ML models to predict absorption, distribution, metabolism, excretion, and toxicity — directly in your browser.
- Can I predict NMR spectra online?
- Yes. ChemrytNMR predicts ¹H and ¹³C NMR spectra from any SMILES string or drawn structure. Get chemical shifts, multiplicity, and coupling patterns instantly — no software installation required.
- Do I need to register or install software to use Chemryt?
- No. All Chemryt prediction tools — NMR prediction, ADMET analysis, QSAR modelling, pharmacophore design, toxicity screening (ToxPred), and spectral simulation — require no subscription or software installation. They run directly in your browser.