ACD/Labs LogP & LogD Software
Which program should I choose?
The octanol-water partition coefficient for non-charged structures (i.e., at pH values which suppress ionization) can be calculated using ACD/LogP DB, as well as its batch version ACD/LogP Batch. Calculation of the partition coefficient at variable pH is a more complicated task handled expertly by ACD/LogD.
ACD/LogD, part of ACD/LogD Suite, includes calculations of both logP and pKa, explains how the calculations have been made, and plots the dependence of apparent logP vs. pH. ACD/LogD Suite also calculates other properties that are related to logP, pKa, and logD-the bioconcentration factor (BCF) and the adsorption coefficient (Koc) at any desired pH. The ACD/LogD algorithm is also available in batch version as ACD/LogD Batch and ACD/LogD Sol Batch.
If pH-dependent Solubility and logD calculation are your concern, ACD/LogD Sol Suite and ACD/LogD Sol Batch will be the right products for you. (ACD/LogD Sol Suite includes the ACD/LogD Suite plus ACD/Solubility DB.)
To find out which ACD/Labs product, LogP or LogD, is right for your needs, compare the following features:
| Feature |
ACD/LogP DB |
ACD/LogP Batch1 |
ACD/LogD Suite |
ACD/LogD Batch1,2 |
| Calculate the octanol-water partition coefficient for non-charged structures (i.e., at pH values which suppress ionization) |
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| Calculate the octanol-water partition coefficient for charged structures (i.e., at any pH) |
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| Calculate pKa values |
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| Display uncertainty of the logP prediction |
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| Display experimental logP or
logD values |
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| Copy logP +/- ΔlogP into report |
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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 and logD for a large number of compounds at once |
up to 999 structures |
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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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| Online Help |
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| Use parameters derived from the internal ACD/LogP database |
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| Use ACD/Labs unique additive-constitutive algorithm |
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| Create your own database |
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| Access and search the logP/logD databases according to the structure or substructure, formula, elemental composition, or 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 bioconcentration factor (BCF) at any pH |
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| Calculate the adsorption coefficient (Koc) for a neutral structure |
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| Calculate the adsorption coefficient (Koc) at any pH |
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| List typical logP ranges for related compounds |
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| Calculate PSA, FRB, number of H-bond donors, MWT, number of H-bond acceptors |
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| Display results of all calculations at a single session in the History window |
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| Plot pH profiles of apparent logP, BCF, and KOC |
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| Train the algorithm with your own data to improve accuracy |
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| Include/exclude ion pair partitioning |
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| Report the results of calculation |
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| Place results of calculation to an SDfile |
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| Place results of calculation to an RDfile, text file, or ChemFolder database |
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1 This column ONLY describes the features of the corresponding BATCH portion of the software; however, a full version of the corresponding "stand-alone" software is usually provided as a part of the batch products like ACD/LogD Batch, ACD/LogD Sol Batch, and ACD/LogP Batch.
2 ACD/LogD Batch and ACD/LogD Sol Batch include ACD/LogP Batch capabilities, in a similar way as ACD/LogD Suite and ACD/LogD Sol Suite include ACD/LogP DB software. ACD/LogD Batch and ACD/LogD Sol Batch also include the ACD/pKa Batch module.
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