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Chemical Property Prediction


Fast and Accurate Prediction of ADME-TOX Properties

A wide range of ADME properties can be quickly and accurately calculated on large chemical datasets. This tool enables you to flag chemicals that might have poor ADME-TOX properties before experimental testing. Some of the properties you can predict are:

  • MolWeight - Molecular weight from .mol
  • MolFormulaChemical - formula,e.g. C2H6O, from .mol
  • IupacName - IUPAC nomenclature name from .mol
  • MolLogP - Octanol water partition, -Log(C_w/C_oct) from .mol
  • MolLogS- Water solubility -Log(C_aggr) from .mol
  • MolPSA - Polar surface area from .mol
  • MolArea - Total surface area from .mol
  • MolVolume- Molecular volume from .mol
  • MoldHf - Heats of formation from elements from .mol
  • MolhERG - hERG binding prediction
  • MolHalfLife - Half life, hours
  • MolPAINS" Pan Assay Interference Compounds
  • MolCACO2 - Predict CACO-2 Permeability LogP
  • MolLD50 - Predict LD50 in mg/kg
  • MolPAMPA - Predict PAMPA Permeability
  • MolPGPINHIB - Predict P=Glycoportein Inhibition
  • MolPGPSUBST - Predict P-Glycoprotein substrate
  • DrugLikeness Empirical drug-likeness [-1:+1] from .mol
  • Tox Score - Chemical Alert Collected from Chemical supplier and other sources
  • Smiles SMILES/SMARTS: string notation of chemical or chemical patterns derived from .mol
  • Atom Counts - Atom counts
  • Bond Counts - Bond counts
  • Topological Descriptors - Toplogical, connectivity and shape indices
  • BadGroups - Unwanted or reactive chemical functionality from .mol
  • Covalent/Prodrug Groups - Potential chemical groups that can be linked covalently or cleaved in prodrug.
  • Nof_Atoms - Number of atoms from .mol
  • Nof_Molecules - Number of individual molecules in .mol drawings
  • Nof_Fragments - Number of fragments
  • Nof_Chirals - Number of chiral centers, R,S,or (RS) from .mol
  • Nof_RingsNumber of rings in the SSSR from .mol
  • Max_Ring_Size - Largest independent ring size from .mol
  • Min_Ring_Size - Smallest independent ring size from .mol
  • Max_Fused_Rings - Number of elementary rings in the largest fused ring from .mol
  • Nof_RotB - Number of freely rotatable bonds from .mol
  • Nof_HBA - Number of hydrogen bond acceptors from .mol
  • Nof_HBD - Number of hydrogen bond donors from .mol"
  • MolCharge - Calculate total formal charge at given Ph
  • pKa of the Most Basic Group - Calculate pKa of most basic group
  • pKa of the Most Acidic Group - Calculate pKa of most acidic group
  • InChI - Calculate InChi string
  • InChIKey - Calclate InChI key string
  • PubChem CID = RetrievePubChem CID by structure
  • Name or ID from Structure - Convert Structure to Name/CAS o PubChem CID
  • ChEMBL Bioactivity - ChEMBL Bioacticity from Structure
  • Drug Bank ID - Retrieve Drug Bank ID number
  • Structure to Name - Tanslate chemical structure to Name, CAS, DrugBank, ID, ChEMBL ID
  • FindChemPatterns - Annotate .mol drawings by found chemical substructure
  • 2Dfrom_Smiles - Convert SMILES to 2D .mol chemical drawings
  • 2Dfrom_InChi - Convert InChi to 2D .mol chemical drawings

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