| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 30th, 2008 | 34 | Yes |
Popular Name: 1-[(1R)-1-benzyl-2-fluoro-ethyl]-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine 1-[(1R)-1-benzyl-2-fluoro-ethyl]…
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) | 5.81 | 15.46 | -45.7 | 1 | 3 | 1 | 17 | 469.571 | 10 | ↓ |
| Hi High (pH 8-9.5) | 5.81 | 13.04 | -8.46 | 0 | 3 | 0 | 16 | 468.563 | 10 | ↓ |
| Mid Mid (pH 6-8) | 5.81 | 15.02 | -39.75 | 1 | 3 | 1 | 17 | 469.571 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 110 | 0.29 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 190 | 0.28 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 110 | 0.29 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 190 | 0.28 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 110 | 0.29 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 190 | 0.28 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters |
