| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 21st, 2009 | 24 | No |
Popular Name: (5R)-3-allyl-9-chloro-5-(3-hydroxyphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5R)-3-allyl-9-chloro-5-(3-hydro…
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| 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) | 3.51 | 4.83 | -47.45 | 4 | 4 | 1 | 65 | 346.834 | 3 | ↓ |
| Hi High (pH 8-9.5) | 3.51 | 3.46 | -9.75 | 3 | 4 | 0 | 64 | 345.826 | 3 | ↓ |
| Hi High (pH 8-9.5) | 3.51 | 4.26 | -45.08 | 2 | 4 | -1 | 67 | 344.818 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.51 | 5.62 | -63.27 | 3 | 4 | 0 | 68 | 345.826 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50592-3-O | Oryctolagus Cuniculus (cluster #3 Of 8), Other | Other | 760 | 0.36 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 125 | 0.40 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50592 | Z50592 | Oryctolagus Cuniculus | 760 | 0.36 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 125 | 0.40 | Functional ≤ 10μM |
