| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 20th, 2008 | 22 | Yes |
Popular Name: 1'-Benzylspiro[isochroman-1,4'-piperidine] 1'-Benzylspiro[isochroman-1,4'-p…
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CAS Numbers: 345294-39-5 , 81109-64-0 , [345294-39-5] , [81109-64-0]
1'-Benzylspiro[isochroman-1,4'-piperidine] hydrochloride
| 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) | 3.77 | 11.03 | -38.67 | 1 | 2 | 1 | 14 | 294.418 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 100 | 0.45 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 0.69 | 0.58 | Binding ≤ 1μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 99.7 | 0.45 | Binding ≤ 1μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 99.7 | 0.45 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 0.69 | 0.58 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.