ATOMOXETINE
| SMILES | CNCC[C@@H](Oc1ccccc1C)c1ccccc1 |
| InChIKey | VHGCDTVCOLNTBX-QGZVFWFLSA-N |
Chemical properties
| Hydrogen bond acceptors | 2 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 6 |
| Molecular weight (Da) | 255.2 |
Drug properties
| Molecular type | Small molecule |
| Endogenous/Surrogate | Surrogate |
| Approved drug | No |
Database connections
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| H1 | HRH1 | Rat | Histamine | A | pKi | 5.19 | 5.19 | 5.19 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.5 | 6.0 | PDSP Ki database |
| D2 | DRD2 | Human | Dopamine | A | pKi | 5.0 | 5.5 | 6.0 | PDSP Ki database |
| H1 | HRH1 | Human | Histamine | A | pKi | 5.26 | 5.63 | 6.0 | PDSP Ki database |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| 5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| Y1 | NPY1R | Human | Neuropeptide Y | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| NK2 | NK2R | Rat | Tachykinin | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| 5-HT4 | 5HT4R | Guinea pig | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| α1D | ADA1D | Rat | Adrenoceptors | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| NK3 | NK3R | Rat | Tachykinin | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| μ | OPRM | Rat | Opioid | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| A1 | AA1R | Rat | Adenosine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| α2B | ADA2B | Mouse | Adrenoceptors | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| CCK2 | GASR | Mouse | Cholecystokinin | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| D1 | DRD1 | Rat | Dopamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| NK1 | NK1R | Rat | Tachykinin | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| κ | OPRK | Guinea pig | Opioid | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| β2 | ADRB2 | Rat | Adrenoceptors | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| TSH | TSHR | Human | Glycoprotein hormone | A | Potency | 4.5 | 4.5 | 4.5 | ChEMBL |