| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 3rd, 2008 | 25 | Yes |
Popular Name: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine 1-[(2-ethyl-4-methyl-1H-imidazol…
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.39 | 7.61 | -31.4 | 2 | 5 | 1 | 49 | 354.4 | 5 | ↓ |
| Hi High (pH 8-9.5) | 2.39 | 7.33 | -8.38 | 1 | 5 | 0 | 48 | 353.392 | 5 | ↓ |
| Mid Mid (pH 6-8) | 2.39 | 9.59 | -38.63 | 2 | 5 | 1 | 49 | 354.4 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 2.39 | 9.87 | -105.16 | 3 | 5 | 2 | 50 | 355.408 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5500 | 0.29 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 5500 | 0.29 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Fatty acids | |
| Miscellaneous substrates | |
| Xenobiotics |
