| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 14 | Yes |
Popular Name: 2,2'-Thenoin 2,2'-Thenoin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 27761-02-0 , [27761-02-0]
2-hydroxy-1,2-di(2-thienyl)ethan-1-one
2-Hydroxy-1,2-di-2-thienylethanone
2-hydroxy-1,2-dithien-2-ylethanone
| 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) | 2.07 | 5.48 | -57.61 | 0 | 2 | -1 | 40 | 223.298 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 104-107? | Alfa-Aesar |
| Melting_Point | 104-107° | Alfa-Aesar |
| MP | 109 | TCI |
| MP | 109 - 111 | Enamine Building Blocks |
| MP | 109...111 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1-6-E | Carboxylesterase (cluster #6 Of 7), Eukaryotic | Eukaryotes | 4540 | 0.53 | Binding ≤ 10μM |
| EST2-5-E | Carboxylesterase 2 (cluster #5 Of 5), Eukaryotic | Eukaryotes | 5610 | 0.53 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 1660 | 0.58 | Binding ≤ 10μM |
| EST2_HUMAN | O00748 | Carboxylesterase 2, Human | 5610 | 0.53 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.