| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 6th, 2010 | 19 | Yes |
Popular Name: 1-[4-chloro-2-(4-fluoro-3-methyl-phenoxy)phenyl]-N-methyl-methanamine 1-[4-chloro-2-(4-fluoro-3-methyl…
| 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) | 4.40 | 8.48 | -42.33 | 2 | 2 | 1 | 26 | 280.75 | 4 | ↓ |
| Hi High (pH 8-9.5) | 4.40 | 7.03 | -3.15 | 1 | 2 | 0 | 21 | 279.742 | 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 | 33 | 0.55 | Binding ≤ 10μM |
| KCNH2-2-E | HERG (cluster #2 Of 5), Eukaryotic | Eukaryotes | 3040 | 0.41 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 31 | 0.55 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 32.9 | 0.55 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 31.2 | 0.55 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 3040 | 0.41 | Binding ≤ 10μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 32.9 | 0.55 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 31.2 | 0.55 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Serotonin receptors | |
| Voltage gated Potassium channels |
