| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 22nd, 2008 | 22 | Yes |
Popular Name: (2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine (2R,3R)-N-[(2-methoxyphenyl)meth…
| 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 | 7.91 | -34.61 | 3 | 3 | 1 | 38 | 297.422 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.26 | 6.56 | -3.73 | 2 | 3 | 0 | 33 | 296.414 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.26 | 7.64 | -31.63 | 3 | 3 | 1 | 38 | 297.422 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | US5721255 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NK1R-1-E | Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NK1R_HUMAN | P25103 | Neurokinin 1 Receptor, Human | 0.2 | 0.62 | Binding ≤ 1μM |
| NK1R_HUMAN | P25103 | Neurokinin 1 Receptor, Human | 0.2 | 0.62 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Tachykinin receptors bind tachykinins |
