| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 14 | No |
1,2-bis(furan-2-yl)ethane-1,2-dione
1,2-Di(2-furyl)-1,2-ethanedione
1,2-di(furan-2-yl)ethane-1,2-dione
1,2-Di-2-furyl-1,2-ethanedione
| 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) | 1.12 | 6.08 | -10.07 | 0 | 4 | 0 | 60 | 190.154 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 162-165? | Alfa-Aesar |
| Melting_Point | 162-165° | Alfa-Aesar |
| MP | 163 - 165 | Enamine Building Blocks |
| MP | 163...165 | Enamine Building Blocks |
| MP | 164 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Warnings | IRRITANT | Matrix Scientific |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1-6-E | Carboxylesterase (cluster #6 Of 7), Eukaryotic | Eukaryotes | 8480 | 0.51 | Binding ≤ 10μM |
| EST2-3-E | Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic | Eukaryotes | 8000 | 0.51 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 1170 | 0.59 | Binding ≤ 10μM |
| EST2_HUMAN | O00748 | Carboxylesterase 2, Human | 8000 | 0.51 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.