| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 29th, 2006 | 7 | No |
| 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) | -3.31 | 2.62 | -31.49 | 0 | 1 | 1 | 0 | 120.241 | 2 | ↓ |
| Hi High (pH 8-9.5) | -3.31 | 1.66 | -41.01 | 0 | 1 | 0 | 0 | 119.233 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 5.11e-02 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES-9-E | Acetylcholinesterase (cluster #9 Of 12), Eukaryotic | Eukaryotes | 4 | 1.68 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_TORCA | P04058 | Acetylcholinesterase, Torca | 4.4 | 1.67 | Binding ≤ 1μM |
| ACES_TORCA | P04058 | Acetylcholinesterase, Torca | 4.4 | 1.67 | Binding ≤ 10μM |
