A quantitative structure-property relationship (QSPR) was developed for predicting the aqueous solubility of drug-like compounds from their chemical structures. A set of 321 structurally diverse drugs or related compounds, with their intrinsic aqueous solubility collected from literature, was used i
Prediction of aqueous solubility of organic compounds using a quantitative structure–property relationship
✍ Scribed by Chen, Xue Qing (author);Cho, Sung Jin (author);Li, Yi (author);Venkatesh, Srini (author)
- Publisher
- John Wiley and Sons
- Year
- 2002
- Tongue
- English
- Weight
- 155 KB
- Volume
- 91
- Category
- Article
- ISSN
- 0022-3549
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📜 SIMILAR VOLUMES
The liquid viscosity of 361 organic compounds containing C, H, N, O, S and/or halogens was investigated using a quantitative structure-property relationship (QSPR) approach. A five-descriptor equation was obtained with a squared correlation coefficient (R 2 ) of 0.854 and a standard error (S) of 0.2
domain (head) of the surfactant influence the cmc. The two Relationships between the molecular structure and the critical contributions are counteracting, with a lower cmc for a larger micelle concentration (cmc) of anionic surfactants were investihydrophobic domain and a higher cmc for a larger hyd