| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 11th, 2009 | 13 | Yes |
Popular Name: 1-Methyl-4-(2-pyridinyl)-piperazine 1-Methyl-4-(2-pyridinyl)-piperazine
Find On: PubMed — Wikipedia — Google
CAS Number: 145208-85-1
| 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) | 1.03 | 2.92 | -29.56 | 1 | 3 | 1 | 21 | 178.259 | 1 | ↓ |
| Mid Mid (pH 6-8) | 1.03 | 5.11 | -36.42 | 1 | 3 | 1 | 21 | 178.259 | 1 | ↓ |
| Mid Mid (pH 6-8) | 1.03 | 2.64 | -5.01 | 0 | 3 | 0 | 19 | 177.251 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A-2-E | Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic | Eukaryotes | 81 | 0.76 | Binding ≤ 10μM |
| 5HT3B-2-E | Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 81 | 0.76 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 81 | 0.76 | Binding ≤ 1μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 81 | 0.76 | Binding ≤ 1μM |
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 81 | 0.76 | Binding ≤ 10μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 81 | 0.76 | Binding ≤ 10μM |
