| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 12th, 2009 | 22 | Yes |
Popular Name: N,N-dimethyl-2-[3-[(1S)-1-(2-pyridyl)ethyl]benzothiophen-2-yl]ethanamine N,N-dimethyl-2-[3-[(1S)-1-(2-pyr…
| 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) | 4.05 | 11.1 | -40.75 | 1 | 2 | 1 | 17 | 311.474 | 5 | ↓ |
| Hi High (pH 8-9.5) | 4.05 | 8.62 | -7.39 | 0 | 2 | 0 | 16 | 310.466 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 4.05 | 11.73 | -91.06 | 2 | 2 | 2 | 19 | 312.482 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACM1-3-E | Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic | Eukaryotes | 990 | 0.38 | Binding ≤ 10μM |
| ACM1-3-E | Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic | Eukaryotes | 1400 | 0.37 | Binding ≤ 10μM |
| HRH1-2-E | Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 12 | 0.50 | Binding ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3300 | 0.35 | ADME/T ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6900 | 0.33 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 12 | 0.50 | Binding ≤ 1μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 990 | 0.38 | Binding ≤ 1μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 12 | 0.50 | Binding ≤ 10μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 1400 | 0.37 | Binding ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 6900 | 0.33 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Fatty acids | |
| G alpha (q) signalling events | |
| Histamine receptors | |
| Miscellaneous substrates | |
| Muscarinic acetylcholine receptors | |
| Xenobiotics |
