Search by compound name, CAS, SMILES, InChI, or InChIKey, or open the structure search modal to draw a molecule.
What ChemrytIQ Does
ChemrytIQ is the parent molecule intelligence page. Use it to search or draw a compound, resolve identity, calculate key chemical descriptors, review source evidence, and decide which ChemrytIQ child module should be used next.
Read identity fields, 2D/3D descriptors, rule checks, Chemryt IQ Score, source coverage, and quick triage flags.
Send a confirmed molecule into QSAR, ToxPred, PCP, Dock, DeNovo, AEM, PolyPred, or other child workflows.
Prerequisite: Search The Molecule In ChemrytIQ
Start every Chemryt workflow by searching the molecule in ChemrytIQ using SMILES, InChI, molecule name, or CAS number. Confirm that the identity, formula, structure, and source record are correct, then open the required child module or Chemryt app from that same molecule context so the selected structure is carried into the next workspace.
ChemrytIQ vs ChemrytIQ-QSAR
| Page | Role | Use when |
|---|---|---|
| ChemrytIQ | Parent search, identity, source review, descriptor calculation, and Chemryt IQ Score page. | You need to confirm what the molecule is and read its general chemical profile. |
| ChemrytIQ-QSAR | Separate child module for QSAR endpoint prediction, SELFIES views, applicability review, and model output interpretation. | You already have the correct molecule and want endpoint predictions or QSAR-specific decision support. |
How The Chemryt IQ Score Is Calculated
The Chemryt IQ Score is a rule-based 0-100 triage signal. Higher is better. It is not a QSAR endpoint and it is not experimental proof; it summarizes whether the molecule has a practical early-screening profile.
| Score component | How it affects the score |
|---|---|
| Starting value | The score begins at 50 before descriptor-based additions and penalties are applied. |
| Lipinski checks | Each passed check adds 8 points: molecular weight <= 500, cLogP <= 5, H-bond donors <= 5, and H-bond acceptors <= 10. |
| cLogP | Balanced lipophilicity from 1 to 3.5 adds 12 points; 3.5 to 5 adds 4 points. Very low or high cLogP creates penalties. |
| TPSA | TPSA <= 120 adds 10 points; 120 to 140 adds 4 points; values above 140 are penalized. |
| Molecular weight | MW <= 460 adds 10 points; 460 to 500 adds 4 points; values above 500 are penalized. |
| H-bond balance | Donors <= 5 and acceptors <= 10 add 6 points together. If the balance is outside that window, 6 points are subtracted. |
| Risk flags | Each detected risk flag subtracts 4 points. The page lists penalty drivers so users can see what lowered the score. |
Score labels are: Excellent for 85-100, Promising for 70-84, Moderate for 50-69, and Caution below 50.
Calculated Properties
The ChemrytIQ property service organizes 60 calculated or resolved fields into identity, physicochemical, 3D feature, and derived rule-metric groups.
| Group | Properties shown |
|---|---|
| Identity | PubChem CID, IUPAC name, molecular formula, canonical SMILES, isomeric SMILES, and InChIKey. |
| Physicochemical descriptors | Molecular weight, exact mass, monoisotopic mass, XLogP, TPSA, complexity, charge, H-bond donors, H-bond acceptors, rotatable bonds, heavy atoms, isotope atoms, atom/bond stereochemistry counts, covalent unit count, 3D volume, steric quadrupoles, and conformer count. |
| 3D feature descriptors | Total 3D feature count, acceptor features, donor features, anion features, cation features, ring features, hydrophobe features, conformer model RMSD, and effective rotor count. |
| Element and derived metrics | Total atom count, carbon, hydrogen, nitrogen, oxygen, sulfur, phosphorus, fluorine, chlorine, bromine, iodine, halogen count, hetero atom count and fraction, heavy atom fraction, H/C ratio, N/O ratio, double bond equivalent, rotatable bond density, TPSA/MW ratio, and Lipinski violation count. |
ML Model / Computation Used
| Model or method | What it predicts | Implementation details |
|---|---|---|
| Property resolver and descriptor calculation | Identity fields, physicochemical descriptors, 3D features, element counts, and derived rule metrics. | ChemrytIQ resolves source identity data and calculates descriptors such as molecular weight, XLogP, TPSA, H-bond counts, rotatable bonds, 3D feature counts, atom counts, ratios, DBE, and Lipinski violations. This parent property page is descriptor/source based, not a QSAR endpoint model. |
| Chemryt IQ Score | 0-100 quick triage score for drug-likeness and developability-style screening. | The score is rule-based: it starts at 50, adds Lipinski passes, rewards preferred cLogP/TPSA/MW/H-bond ranges, subtracts risk flags, and labels results as Excellent, Promising, Moderate, or Caution. |
| Child-module ML models | QSAR endpoints, toxicity, target-family profiles, solubility/form signals, analog generation, and spectra where supported. | Open the relevant child module help page for deployed model details. ChemrytIQ-QSAR, ToxPred, PCP, DeNovo, and PolyPred carry their own model sections. |
How To Read The ChemrytIQ Page
- Start with the input. Search by name, CAS, SMILES, InChI, or InChIKey. Use structure search when text identity is uncertain.
- Confirm identity first. Check formula, molecular weight, InChIKey, canonical SMILES, isomeric SMILES, SMARTS, and SELFIES before interpreting score or source data.
- Review selected sources. Source toggles help control which databases or evidence panels are queried for the molecule.
- Read the score with its drivers. Use the Chemryt IQ Score for quick triage, then inspect penalty drivers and sensitivity hints to see what descriptor is limiting the profile.
- Check the property table. Use Lipinski count, cLogP, TPSA, molecular weight, H-bond counts, rotatable bonds, and 3D features to understand the chemical profile behind the score.
- Use child modules after identity is correct. Open QSAR for endpoint predictions, ToxPred for toxicity triage, PCP for pharmacophore compatibility, Dock for receptor work, and DeNovo/AEM for design or 3D preparation.
Important Use Note
ChemrytIQ is computational decision support for screening and prioritization. Use it to organize evidence, compare molecules, and decide next steps. Confirm regulatory, safety, potency, or developability decisions with original source data and experimental work.
ChemrytIQ Child Modules
ChemrytIQ contains multiple child modules. ChemrytIQ-QSAR is one of those child modules, not the same page as the parent ChemrytIQ search and score dashboard.