| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 6th, 2009 | 16 | Yes |
Popular Name: (2S)-2-[(3,5-difluorophenoxy)methyl]-1-methyl-pyrrolidine (2S)-2-[(3,5-difluorophenoxy)met…
None
| 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) | 2.67 | 7.47 | -35.81 | 1 | 2 | 1 | 14 | 228.262 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.67 | 4.97 | -2.67 | 0 | 2 | 0 | 12 | 227.254 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | US5472958 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACH10-1-E | Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic | Eukaryotes | 19 | 0.68 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACH10_RAT | Q9JLB5 | Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat | 19.3 | 0.68 | Binding ≤ 1μM |
| ACH10_RAT | Q9JLB5 | Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat | 19.3 | 0.68 | Binding ≤ 10μM |
