| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 6th, 2010 | 28 | Yes |
Popular Name: N,N-diethyl-4-[(4R)-spiro[chromane-2,4'-piperidine]-4-yl]benzamide N,N-diethyl-4-[(4R)-spiro[chroma…
| 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) | 3.26 | 10.93 | -50.8 | 2 | 4 | 1 | 46 | 379.524 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 2543 | 0.28 | Binding ≤ 10μM |
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 5094 | 0.26 | Binding ≤ 10μM |
| OPRD-1-E | Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 16 | 0.39 | Binding ≤ 10μM |
| OPRD-1-E | Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 21 | 0.38 | Binding ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6200 | 0.26 | ADME/T ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7100 | 0.26 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OPRD_HUMAN | P41143 | Delta Opioid Receptor, Human | 29 | 0.38 | Binding ≤ 1μM |
| OPRD_HUMAN | P41143 | Delta Opioid Receptor, Human | 29 | 0.38 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 2543 | 0.28 | Binding ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 3100 | 0.28 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Fatty acids | |
| G alpha (i) signalling events | |
| Miscellaneous substrates | |
| Peptide ligand-binding receptors | |
| Voltage gated Potassium channels | |
| Xenobiotics |
