| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 12th, 2010 | 20 | Yes |
Popular Name: (1R)-1-[2-(3,4-dichlorophenoxy)-5-methyl-phenyl]-N-methyl-ethanamine (1R)-1-[2-(3,4-dichlorophenoxy)-…
| 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) | 5.47 | 9.69 | -39.94 | 2 | 2 | 1 | 26 | 311.232 | 4 | ↓ |
| Hi High (pH 8-9.5) | 5.47 | 8.61 | -3.39 | 1 | 2 | 0 | 21 | 310.224 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A-2-E | Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 172 | 0.47 | Binding ≤ 10μM |
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 2690 | 0.39 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 40 | 0.52 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 172 | 0.47 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 39.6 | 0.52 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 2690 | 0.39 | Binding ≤ 10μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 172 | 0.47 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 39.6 | 0.52 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Serotonin receptors | |
| Voltage gated Potassium channels |
