| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 3rd, 2005 | 23 | No |
| 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) | 3.38 | 6.93 | -14.25 | 1 | 5 | 0 | 65 | 314.337 | 6 | ↓ |
| Hi High (pH 8-9.5) | 3.38 | 7.94 | -56.45 | 0 | 5 | -1 | 68 | 313.329 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| M.P. | 156-158 C | Indofine |
| MP | 156-158o C | Indofine |
| SOLUBILITY | Soluble in Acetone or Methanol | Indofine |
| APPEARANCE | Yellow crystals | Indofine |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic | Eukaryotes | 6200 | 0.32 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 6200 | 0.32 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
