| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 11th, 2009 | 29 | Yes |
Popular Name: XE 991 dihydrochloride XE 991 dihydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 122955-13-9 , 122955-13-9; 122955-42-4 , 122955-42-4
| 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) | 4.20 | 11.73 | -21.33 | 0 | 3 | 0 | 43 | 376.459 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 4.20 | 12.19 | -41.28 | 1 | 3 | 1 | 44 | 377.467 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 4.20 | 12.64 | -84.7 | 2 | 3 | 2 | 45 | 378.475 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50597-12-O | Rattus Norvegicus (cluster #12 Of 12), Other | Other | 450 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50597 | Z50597 | Rattus Norvegicus | 450 | 0.31 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.