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Water solubility prediction "Solubility" predicted with high accuracy!

Water solubility prediction "Solubility" predicted with high accuracy!

High-precision solubility prediction tools are extremely important in the early stages of development!

Solubility is one of the key factors in drug discovery that determines the absorption and distribution of molecules, and it is always a target for optimization. Therefore, high-precision solubility prediction tools are extremely important in the early stages of development. 【Features】 ■ Predicts solubility based on the topology of the input molecule ■ Calculates solubility at various pH levels ■ Convenient for cases where only rough predictions are needed ■ Demonstrated very high-precision prediction results *For more details, please refer to the PDF document or feel free to contact us.

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LogP prediction, LogD prediction 'Partitioning'

LogP prediction, LogD prediction 'Partitioning'

Predictions will be made based on the improved methods of Viswanadhan for both logP and logD!

The "Partitioning Group" can predict the pH-dependent logD values in addition to the water/octanol partition coefficient. Predictions are based on the improved methods of Viswanadhan et al. for both logP and logD. The modifications applied include the redefinition of selected atom types (especially sulfur, carbon, nitrogen, and metal atoms) to adjust for electronic delocalization and consideration of ionization forms. 【Features】 ■ Predicts pH-dependent logD values in addition to the water/octanol partition coefficient ■ Predictions are based on the improved methods of Viswanadhan et al. for both logP and logD ■ The logP value of zwitterions is calculated from logD at the isoelectric point ■ Just as logD values are pH-dependent, logD calculations rely on the method for predicting pKa *For more details, please refer to the PDF document or feel free to contact us.

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1H and 13C NMR Spectrum Prediction 'NMR'

1H and 13C NMR Spectrum Prediction 'NMR'

Predict the 1H and 13C NMR spectra of organic compounds!

The prediction of NMR spectra plays an important role in the validation of structures and the description of molecules. The "NMR Group" predicts 1H and 13C NMR spectra for organic compounds. 【Features】 ■ The prediction of NMR spectra plays an important role in the validation of structures and the description of molecules. ■ Predicts 1H and 13C NMR spectra for organic compounds. *For more details, please refer to the PDF document or feel free to contact us.

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pKa prediction, molecular species prediction, isoelectric point prediction 'Protonation'

pKa prediction, molecular species prediction, isoelectric point prediction 'Protonation'

Calculate the pKa of groups that can be ionized! It can also be used for proteins and other substances.

Our company offers "Protonation Groups" suitable for predictions such as pKa (acid-base dissociation constant). We have a lineup that includes the high-precision pKa calculation program "pKa," the "Microspecies" program for predicting major structures at specific pH levels, and the "Isoelectric Point" program for calculating isoelectric points. 【Lineup】 ■ pKa: High-precision pKa calculation program ■ Microspecies: Predicts major structures at specific pH levels ■ Isoelectric Point: Calculates isoelectric points *For more details, please refer to the PDF materials or feel free to contact us.

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