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Novel high/low solubility classification methods for new molecular entities.

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.

journal_name

Int J Pharm

journal_title

International journal of pharmaceutics

authors

Dave RA,Morris ME

doi

10.1016/j.ijpharm.2016.06.060

subject

Has Abstract

pub_date

2016-09-10 00:00:00

pages

111-126

issue

1

eissn

0378-5173

issn

1873-3476

pii

S0378-5173(16)30550-6

journal_volume

511

pub_type

杂志文章

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