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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