| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 28th, 2009 | 14 | 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) | 3.44 | 7.88 | -8.21 | 0 | 1 | 0 | 17 | 184.238 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2A5-1-E | Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4102 | 0.54 | ADME/T ≤ 10μM |
| CP2A6-1-E | Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 6700 | 0.52 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2A5_MOUSE | P20852 | Cytochrome P450 2A5, Mouse | 4100 | 0.54 | ADME/T ≤ 10μM |
| CP2A6_HUMAN | P11509 | Cytochrome P450 2A6, Human | 6698.84609 | 0.52 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Xenobiotics |
