| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 20 | Yes |
Popular Name: 5-[(1e)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzenediol 5-[(1e)-2-(3,4-dimethoxyphenyl)e…
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CAS Number: 629643-27-2
| 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) | 3.11 | 2.85 | -10.76 | 2 | 4 | 0 | 59 | 272.3 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 290 | 0.46 | Binding ≤ 10μM |
| CP1A1-1-E | Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 90 | 0.49 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 290 | 0.46 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 290 | 0.46 | Binding ≤ 10μM |
| CP1A1_HUMAN | P04798 | Cytochrome P450 1A1, Human | 90 | 0.49 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| PPARA activates gene expression | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) | |
| Xenobiotics |
