Data on MIC formation with recombinant expressed CYP3A4 (+b5) and used for training sets
ClogP and mol. wt. were calculated with ChemDraw for Excel (CambridgeSoft). All data were produced in this study except where explicitly referenced. For predicted MIC formation, a value of >0.5 was used for MIC formation; a value of <0.5 was used for no MIC formation.
Compound | Observed MIC† | Single-Tree Predicted | 100-Tree Predicted | ClogP | mol. wt. | References |
|---|---|---|---|---|---|---|
| 14-OH-clarithromycin | 1 | 1 | 0.99 | 1.44 | 750 | |
| 3-OH-tamoxifen | 0 | 0.29 | 0.36 | 6.15 | 388 | Zhao et al. (2002) |
| 4-OH-tamoxifen | 0 | 0.29 | 0.36 | 6.15 | 388 | Zhao et al. (2002) |
| Amitriptyline | 0 | 0.29 | 0.28 | 4.85 | 277 | |
| Amphetamine | 0 | 0.29 | 0.15 | 1.74 | 135 | |
| Amprenavir | 1 | 1 | 1 | 3.6 | 520 | Ernest et al. (2005) |
| Benzphetamine | 0 | 0.29 | 0.15 | 4.38 | 239 | |
| Brompheniramine | 0 | 0 | 0.02 | 2.91 | 335 | |
| Chlorpheniramine | 0 | 0 | 0.02 | 2.76 | 291 | |
| Clarithromycin | 1 | 1 | 0.99 | 2.37 | 748 | Mayhew et al. (2000) |
| D-617 | 1 | 1 | 0.99 | 2.17 | 290 | Wang et al. (2004) |
| Desacetyl-diltiazem | 1 | 1 | 0.99 | 2.96 | 372 | |
| Desacetyl N-desmethyldiltiazem | 1 | 1 | 0.99 | 2.37 | 358 | |
| Desipramine | 1 | 1 | 0.8 | 4.47 | 266 | |
| Diltiazem | 1 | 1 | 0.99 | 3.65 | 415 | Jones et al. (1999) |
| Diphenhydramine | 0 | 0.29 | 0.28 | 3.54 | 255 | |
| Erythromycin | 1 | 1 | 0.99 | 2.37 | 748 | |
| Fenfluramine | 0 | 0 | 0.15 | 3.3 | 231 | |
| Fluoxetine | 1 | 1 | 0.94 | 4.57 | 309 | Mayhew et al. (2000) |
| Fluvoxamine | 1 | 1 | 0.76 | 3.32 | 318 | |
| Imipramine | 0 | 0.29 | 0.28 | 5.04 | 280 | |
| Indinavir | 1 | 0.29 | 0.36 | 3.68 | 614 | Ernest et al. (2005) |
| Loperamide | 0 | 0.29 | 0.28 | 4.66 | 477 | |
| Lopinavir* | 0 | 0.29 | 0.36 | 7.05 | 657 | Ernest et al. (2005) |
| MBDB | 0 | 0 | 0.02 | 2.38 | 207 | |
| MDE | 0 | 0 | 0.02 | 2.38 | 207 | |
| MDMA | 0 | 0 | 0.02 | 1.85 | 193 | |
| Meperidine | 0 | 0.29 | 0.15 | 2.23 | 247 | |
| Methamphetamine | 0 | 0 | 0.02 | 1.89 | 149 | |
| Methylphenidate | 0 | 0 | 0.24 | 2.56 | 233 | |
| Mifepristone | 0 | 0.29 | 0.28 | 4.46 | 430 | |
| Mirtazapine | 0 | 0.29 | 0.28 | 4.27 | 264 | |
| N-Desmethylclarithromycin | 1 | 1 | 0.99 | 1.78 | 734 | |
| N-Desmethyldiltiazem | 1 | 1 | 0.99 | 3.06 | 401 | Mayhew et al. (2000) |
| N-Desmethyltamoxifen | 1 | 1 | 0.71 | 6.22 | 358 | |
| Nefazodone* | 0 | 0.29 | 0.15 | 5.09 | 470 | |
| Nelfinavir | 1 | 1 | 0.8 | 5.84 | 568 | Ernest et al. (2005) |
| Nicardipine | 1 | 1 | 0.96 | 2.2 | 481 | |
| Norfluoxetine | 1 | 0.29 | 0.64 | 4.3 | 295 | |
| Nortriptyline | 1 | 1 | 0.8 | 4.31 | 263 | |
| Norverapamil | 1 | 1 | 0.8 | 3.93 | 441 | Wang et al. (2004) |
| Orphenadrine | 0 | 0.29 | 0.28 | 3.99 | 269 | |
| Paroxetine | 0 | 0 | 0.15 | 4.24 | 329 | |
| Phencyclidine | 0 | 0.29 | 0.15 | 5.1 | 243 | |
| Propoxyphene | 1 | 0.29 | 0.44 | 5.21 | 339 | |
| Ritonavir | 1 | 0.29 | 0.62 | 4.94 | 721 | Ernest et al. (2005) |
| R-Verapamil | 1 | 1 | 0.99 | 4.47 | 455 | Wang et al. (2004) |
| Saquinavir* | 0 | 0.29 | 0.36 | 4.73 | 671 | Ernest et al. (2005) |
| Sertraline | 0 | 0 | 0.15 | 5.35 | 306 | |
| SKF-525A | 1 | 0.29 | 0.44 | 5.98 | 354 | |
| S-Verapamil | 1 | 1 | 0.99 | 4.47 | 455 | Wang et al. (2004) |
| Tamoxifen | 1 | 0.29 | 0.36 | 6.82 | 372 | Zhao et al. (2002) |
| Troleandomycin | 1 | 0.29 | 0.48 | 5.25 | 798 | |
| Tranylcypromine | 0 | 0.29 | 0.28 | 1.25 | 133 |
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