| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 22nd, 2008 | 14 | Yes |
Popular Name: DNC013761 DNC013761
2-(2-Methylpropanoyl)-1,3,5-benzenetriol
2-Methyl-1-(2,4,6-trihydroxyphenyl)-1-propanone; C07351; Phlorisobutyrophenone
None
| 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) | 1.94 | -1.84 | -9.76 | 3 | 4 | 0 | 78 | 196.202 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 3800 | 0.54 | Binding ≤ 10μM |
| Z50512-1-O | Cavia Porcellus (cluster #1 Of 7), Other | Other | 6600 | 0.52 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 3800 | 0.54 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 6600 | 0.52 | Functional ≤ 10μM |
