ArticleInternational journal of pharmaceutics2016
Novel high/low solubility classification methods for new molecular entities.
Article in International journal of pharmaceutics, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Enhancing Cannabinoid Bioavailability in Pain Management: The Role of Cyclodextrins.Molecules (Basel, Switzerland) · 2024Review
- Solubility-Permeability Interplay in Facilitating the Prediction of Drug Disposition Routes, Extent of Absorption, Food Effects, Brain Penetration and Drug Induced Liver Injury Potential.Journal of pharmaceutical sciences · 2023Review
- Predicting Food Effects on Oral Extended-Release Drug Products: A Retrospective Evaluation.The AAPS journal · 2023Article
- Deep Eutectic Liquids as a Topical Vehicle for Tadalafil: Characterisation and Potential Wound Healing and Antimicrobial Activity.Molecules (Basel, Switzerland) · 2023Article
- A comprehensive WGS-based pipeline for the identification of new candidate genes in inherited retinal dystrophies.NPJ genomic medicine · 2022Article
- State of the Art and Uses for the Biopharmaceutics Drug Disposition Classification System (BDDCS): New Additions, Revisions, and Citation References.The AAPS journal · 2022Review
- Hypomethylating Agent Azacitidine Is Effective in Treating Brain Metastasis Triple-Negative Breast Cancer Through Regulation of DNA Methylation of Keratin 18 Gene.Translational oncology · 2020Article
- Population Pharmacokinetic Analyses and Model Validation of Tolvaptan in Subjects With Autosomal Dominant Polycystic Kidney Disease.Journal of clinical pharmacology · 2019Article
- Evaluation of the Relevance of DILI Predictive Hypotheses in Early Drug Development: Review ofToxicology research · 2018Article
- Measures of BSEP Inhibition In Vitro Are Not Useful Predictors of DILI.Toxicological sciences : an official journal of the Society of Toxicology · 2018Article
- Thermodynamic modelling of solubility and preferential solvation for ribavirin (II) in co-solvent mixtures of (methanol,The Journal of chemical thermodynamics · 2017Article
- Evaluation of DILI Predictive Hypotheses in Early Drug Development.Chemical research in toxicology · 2017Article
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2 authors.
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Abstract
This research describes a rapid solubility classification approach that could be used in the discovery and development of new molecular entities. Compounds (N=635) were divided into two groups based on information available in the literature: high solubility (BDDCS/BCS 1/3) and low solubility (BDDCS/BCS 2/4). We established decision rules for determining solubility classes using measured log solubility in molar units (MLogSM) or measured solubility (MSol) in mg/ml units. ROC curve analysis was applied to determine statistically significant threshold values of MSol and MLogSM. Results indicated that NMEs with MLogSM>-3.05 or MSol>0.30mg/mL will have ≥85% probability of being highly soluble and new molecular entities with MLogSM≤-3.05 or MSol≤0.30mg/mL will have ≥85% probability of being poorly soluble. When comparing solubility classification using the threshold values of MLogSM or MSol with BDDCS, we were able to correctly classify 85% of compounds. We also evaluated solubility classification of an independent set of 108 orally administered drugs using MSol (0.3mg/mL) and our method correctly classified 81% and 95% of compounds into high and low solubility classes, respectively. The high/low solubility classification using MLogSM or MSol is novel and independent of traditionally used dose number criteria.
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