- Calculate physicochemical properties for organic molecules, metallo-organics, salts, hydrates, mixtures, proteins (MW ≤2000 Daltons), and polymeric units
- Start with a structure (draw in-app, or copy/paste from third-party drawing packages); SMILES string; InChI code; imported MOL, SK2, SKC, or CDX files; or search by name in the built-in dictionary
- Several algorithms available for many predictions—see individual module for more details
- Automatic detection of tautomeric forms (for applicable prediction modules)
- Select the canonical or major form
- Evaluate results
- Structure highlighting for sub-structure/atomic contributions
- Calculation protocols
- Calculate physicochemical properties for groups or libraries of compounds and use built-in tools to sort, filter, plot, and rank results
- Set user-defined label colors
- Filter results numerically
- Sort results by ascending/descending values
- See results for previously calculated values via your activity history
- Estimates of prediction accuracy to assess reliability of predicted values (information provided differs by module and calculation algorithm)
- 95% confidence intervals
- Interactive calculation protocols
- Reliability Index and display of 5 most similar structures in the training library with experimental values and literature references
- Report results to PDF or copy to your application of choice
- Download QPRF and QMRF documents for ACD/LogP (GALAS model) and ACD/LogS0
- Train algorithms with experimental data in select modules—logP, pKa, logD
- Add custom models/algorithms and in-house prediction algorithms by connecting to an existing web service using an XML protocol, or in the form of a DLL (available in think client deployments only)
- Gain insights into structure-property relationships
- Understand and modify the pharmacokinetic profile of lead compounds
- Good/bad indicators for Lipinksi’s rule of 5 and lead-likeness
- Identify structural fragments responsible for toxicity
- Modify sets of structures with the interactive optimization tool
- Generate libraries of analogs with substituent modifications based on an optimal property profile
- Sort, filter, and prioritize hundreds of structural analogs according to your desired property profile
- Create and use custom fragment libraries
- Target synthetically accessible fragments with the built-in retrosynthesis tool
- Calculate quantitative solubility in pure (unbuffered) water at 25°C
- Predict qualitative solubility at pH 7.4—compounds categorized from highly soluble to insoluble
- GALAS (Global, Adjusted Locally According to Similarity) algorithm
- Display of 5 most similar structures from the training set with experimental values
- Estimate intrinsic solubility—logS0
- Predictions based on a training set of >6800 compounds and a GALAS algorithm
- Reliability value and up to 5 most similar structures from the training set provided with experimental data
- Predict pH-dependent aqueous solubility—logS
- Solubility at physiological pH values of interest (pH 1.7, 4.6, 6.5, 7.4, 8.0)
- Plot of predicted pH versus solubility
- Train the model with experimental values
- Estimate the boiling point of organic compounds as a function of pressure
- Predict the vapor pressure as a function of temperature
- Estimate the enthalpy of vaporization at the boiling point
- Estimate flash point at the temperature unit of your choice
- View results in a table or graphical plot
- Predict logP—choose from three prediction algorithms:
- Classic
- GALAS (Global, Adjusted Locally According to Similarity)
- Consensus logP based on the other two models.
- Detailed calculation protocol lists all contributing functional groups, carbon atoms, and interactions through aliphatic, aromatic, and vinylic systems (Classic)
- Click protocol entry to highlight the corresponding entity on the structure
- Color highlighting of the molecule to highlight hydrophilic/lipophilic substructures (GALAS)
- Train the model with experimental values to improve predictions for proprietary chemical space
- Create and select different training libraries for calculations, or switch to the built-in algorithm
Learn more about ACD/LogP
LogD predictions are based on the logP and pKa models of PhysChem Suite
- Select from a variety of logP and pKa algorithms (default: logP Consensus, pKa Classic)
- View logD calculation results by pH
- Physiologically relevant values (1.7 , 4.6 , 6.5, 7.4 , 8.0 )
- Click and drag across the plot (logD vs pH) for logD at a pH value of interest
- Add/remove predictions at a specific pH value
- Train the model with experimental values of logP and pKa to improve predictions for proprietary chemical space
- Create and select different training libraries for calculations, or switch to the built-in algorithm
Learn more about ACD/LogD
- Calculate the acid dissociation constant (pKa) under standard conditions (25°C, zero ionic strength) in aqueous solution for every ionizable group
- Choose from two different algorithms: ACD/pKa Classic (default calculator) and GALAS
- Information about each ionization process (dissociation reaction) for all stages of ionization
- Color-coding of ionizable groups: red = acidic, blue = basic, purple = amphoteric ionization centers; color intensity indicates acid/base strength.
- Calculation of the strongest acid and base dissociation constants
- Reliability range (in ±log units) for calculated pKa values
- Detailed calculation protocol for each predicted ionization (referred to as dissociation stage)
- Hover on a dissociation stage to see the related ionizable center highlighted on the structure
- Click structure fragment to see it highlighted on the structure
- Train the algorithm with experimental data
Learn more about ACD/pKa
- Display of the percentage contribution of individual ionization microstages to the final pKa
- View calculated pKa values as a function of pH in interactive plots (pH 0-14) and tables (select pH values including the physiologically relevant values 1.7, 4.6 , 6.5, 7.4)
- Net charge vs. pH
- Click and drag slider on the plot to see the ionic forms present at the pH of interest
- See the fraction of all ionic forms present at a pH of interest
- Protonation state vs. pH
- Click on the protonation state label to display/hide its curve on the plot
- Ionogenic group state vs. pH
- Calculate substituent-specific parameters for selected fragments of the molecule in aqueous solution, at zero ionic strength and 25°C
- Electronic substituent constant (Hammett)
- Steric constants (molar volume, molar refractivity)
- Hydrophobic constant (Hansch Pi)
- High accuracy—typical calculation accuracy of ±0.05
- Internal database contains >850 substituents and >3000 carefully derived experimental electronic constants
- Density
- Freely Rotatable Bonds
- H-Bond Donors and Acceptors
- Index of Refraction
- Molar Refractivity
- Molar Volume
- Molecular Weight
- Parachor
- Polar Surface Area
- Polarizability
- Rule-of-5
- Surface Tension
