| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 7th, 2004 | 23 | Yes |
Popular Name: DNC004397 DNC004397
| 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) | 2.91 | 0.62 | -10.82 | 1 | 6 | 0 | 66 | 317.341 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1A1-1-E | Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1500 | 0.35 | ADME/T ≤ 10μM |
| CP1B1-1-E | Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 670 | 0.38 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1A1_HUMAN | P04798 | Cytochrome P450 1A1, Human | 1500 | 0.35 | ADME/T ≤ 10μM |
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 670 | 0.38 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| PPARA activates gene expression | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
