ACD/LogD: Available Products

Effective partition coefficient for dissociative systems (sometimes referred to as the octanol-water distribution coefficient, logD), and related properties such as the bioconcentration factor (BCF) and organic carbon adsorption coefficient (K_oc) can be calculated using our prediction software. ACD/LogD is an integral part of the ACD/LogD Suite package. For bulk calculation requirements, ACD/LogD Batch is available, for either PC- or UNIX-based systems. 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 choose between ACD/LogD Suite and ACD/LogD Batch, please compare the following features of these two products:

Feature	LogD Suite	ACD/LogD Batch*
Calculate the octanol-water distribution coefficient at different pH values for individual compounds		–
Calculate the octanol-water partition coefficient, logP, for non-charged structures (i.e., at pH values which suppress ionization) for individual compounds		–
Calculate pK_a values
Display uncertainty of logP prediction for individual compounds
Automatically calculate logD and logP values for a large number of compounds at once	up to 999 structures
Calculate BCF and K_oc at various pH values
Display experimental logP or logD values for individual compounds		–
Input structures through the ACD/ChemSketch window		–
Import from molfile		–
Import from SDfile
Import from ISIS database	–
Import SMILES text file	–
Import ACD/ChemFolder database	–
Online Help
Access other ACD/Labs programs from the ACD/Labs menu		–
Create your own databases		–
Access and search logP/logD databases according to the sketched molecular structure and substructure, formula, elemental composition, and other parameters		–
Use parameters derived from the internal ACD/LogP database
Use ACD/Labs' unique additive-constitutive algorithm
Displays warning for molecules with tautomeric and ionic forms
Display results of all calculations from a single session in the History window		–
Show the logP calculation protocol, i.e., which fragment contributed how much through unique color-coding		–
Plot pH profiles of apparent logP, BCF, and K_OC		–
List typical logD ranges for related compounds		–
Calculate PSA, FRB, number of H-bond donors, MWT, and number of H-bond acceptors
Train the algorithm with your own data to improve the accuracy of calculation: use customer databases, ACD/PhysChem Accuracy Extender (LogP module), and/or ACD/pK_a Accuracy Extender
Include/exclude ion pair partitioning
Report the results of calculation
Place the results of calculation in an SDfile
Place results of calculation in an RDfile, text file, or ACD/ChemFolder database	–

* 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, and ACD/LogD Sol Batch.