Research Article
Use of Pattern Recognition Analysis to Identify Underlying Relationships of Doxorubicin Derivatives Optimized for Breast Cancer Treatment
Table 1
Molecular properties of derivatives.
| | Drug | | Polar surface area (A2) | Molecular weight | Number of oxygens and nitrogens | Number of –OH and –NH | Violations of rule of five | Number of rotatable bonds | Molecular volume (A3) | Water solubility (mg/L) |
| | Doxorubicin, A | 0.567 | 206.1 | 543.5 | 12 | 7 | 3 | 5 | 459.2 | 92.8 | | B | 1.39 | 203.9 | 541.5 | 12 | 6 | 3 | 5 | 453.4 | 390.0 | | C | 1.18 | 195.1 | 557.5 | 12 | 6 | 3 | 6 | 476.8 | 10.2 | | D | 1.55 | 195.1 | 571.6 | 12 | 6 | 3 | 7 | 493.5 | 3.15 | | E | 2.06 | 195.1 | 585.6 | 12 | 6 | 3 | 8 | 510.3 | 0.971 | | F | 2.62 | 195.1 | 599.6 | 12 | 6 | 3 | 9 | 527.1 | 0.299 | | G | 3.12 | 195.1 | 613.7 | 12 | 6 | 3 | 10 | 543.9 | 0.0921 | | H | 3.63 | 195.1 | 627.7 | 12 | 6 | 3 | 11 | 560.7 | 0.0283 | | I | 4.13 | 195.1 | 641.7 | 12 | 6 | 3 | 12 | 577.5 | 0.00873 |
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A2 is Angstroms2.
A3 is Angstroms3.
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