| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 28th, 2010 | 27 | No |
Popular Name: 2,6-di[4-(dimethylamino)benzylidene]cyclohexan-1-one 2,6-di[4-(dimethylamino)benzylid…
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CAS Number: 18977-38-3
| 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) | 5.17 | 12.69 | -8.61 | 0 | 3 | 0 | 24 | 360.501 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1A2-3-E | Cytochrome P450 1A2 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 2600 | 0.29 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 2600 | 0.29 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| Methylation | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) |
