| Feature |
LogP DB |
LogP Batch |
| Calculates octanol water partition coefficient for non-charged
structures (i.e., at pH values which suppress ionization)
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| Calculates octanol water partition coefficient for charged structures (i.e., at any pH value) |
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| Displays uncertainty of its prediction
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Insert
logP±ΔlogP
into report
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Calculate and report the "Rule of 5" properties
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| Input structures through the ACD/ChemSketch window |
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| Import from molfile |
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| Import from SDfile |
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| Import from ISIS database |
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| Import from ACD/ChemFolder database |
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| Import from SMILES text file |
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| Automatically calculate logP values for a large number of compounds at once
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up to 999 structures
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| Access other ACD/Labs programs through the ACD/Labs menu
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| Use online help for logP calculation
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| Use parameters derived from the internal ACD/Labs database
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| Create your own database |
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| Access and search the logP/logD databases according to the sketched molecular structure and substructure, formula, elemental composition, logP, and other parameters |
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| Display warning for molecules with tautomeric and ionic forms
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| Show the logP calculation protocol, i.e., which fragment contributed how much through unique color-coding
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| Display results of all calculations from a single session in the History window |
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| Calculate the bioconcentration factor (BCF) for a neutral structure
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| Calculate the adsorption coefficient (Koc) for a neutral structure
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| Calculate polar surface area (PSA), freely rotatable bonds (FRB), number of H-bond donors, and number of H-bond acceptors |
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| List typical logP ranges for related compounds
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| View results of all calculations in a single session in the History window
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| Train the algorithm with your own data to improve accuracy: use customer databases and ACD/PhysChem Accuracy Extender (LogP module) |
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| Report the results of calculation |
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| Place the results of calculation in an SDfile |
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| Place the results of calculation in an RDfile, text file, or ACD/ChemFolder database |
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