ESOL (RDKit)
Fast aqueous solubility estimates from molecular structure.
Overview
Estimate aqueous solubility with the published Delaney ESOL equation using RDKit molecular descriptors. The RDKit logP substitution makes this an ESOL-style screening estimate rather than an exact reproduction of the original calibration. Applies to neutral, connected organic molecules; it does not model pH-dependent solubility, salts, crystal forms, or solvent mixtures.
Run ESOL (RDKit) on Neurosnap
The ESOL (RDKit) online webserver allows anybody with a Neurosnap account to run and access ESOL (RDKit), no downloads required. Information submitted through this webserver is kept confidential and never sold to third parties as detailed by our strong Terms of Use and Privacy Policy.
Features
- Batch molecule input with stable input order and names.
- Aqueous logS and mg/mL estimates with supporting RDKit descriptors.
Statistics
Neurosnap periodically calculates runtime statistics based on job execution data. These estimates provide a general guideline for how long your job may take, but actual runtimes can vary significantly depending on factors like input size or settings used.
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API Request
Access ESOL (RDKit) using the Neurosnap API by sending a request using any programming language with HTTP support. To safely generate an API key, visit the API tab of your overview page.
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Citations
Please cite the original work when using ESOL (RDKit) in publications or research outputs.
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https://doi.org/10.1021/ci034243x |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |