| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 18th, 2008 | 12 | Yes |
| 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) | 0.60 | 5.62 | -9.44 | 0 | 3 | 0 | 31 | 159.192 | 1 | ↓ |
| Mid Mid (pH 6-8) | 0.60 | 6.08 | -36.33 | 1 | 3 | 1 | 32 | 160.2 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 0.60 | 5.91 | -35.77 | 1 | 3 | 1 | 32 | 160.2 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 0.60 | 6.37 | -87.81 | 2 | 3 | 2 | 33 | 161.208 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2A6-4-E | Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic | Eukaryotes | 750 | 0.71 | ADME/T ≤ 10μM |
| CP2E1-2-E | Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 4100 | 0.63 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2A6_HUMAN | P11509 | Cytochrome P450 2A6, Human | 130 | 0.80 | ADME/T ≤ 10μM |
| CP2E1_HUMAN | P05181 | Cytochrome P450 2E1, Human | 2000 | 0.66 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Xenobiotics |
