| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 9th, 2004 | 19 | Yes |
Popular Name: ATOMOXETINE HYDROCHLORIDE ATOMOXETINE HYDROCHLORIDE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 107674-15-7 , 63940-51-2 , 82248-59-7 , 82857-40-7 , 83015-26-3 , [107674-15-7] , [82248-59-7] , [82857-40-7]
(-)-Tomoxetine; Tomoxetina; Tomoxetinum
(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
(R)-N-methyl-3-(2-methyl phenoxy)benzenepropanamine
(R)-N-Methyl-3-phenyl-3-(o-tolyloxy)-propan-1-amine hydrochloride
(R)-N-Methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine hydrochloride
(R)-N-Methyl-3-phenyl-3-(o-tolyloxy)propan-1-aminehydrochloride
(R)-N-Methyl-gamma-(2-methyl-phenoxy)benzenepropanamine
(R)-N-Methyl-gamma-(2-methyl_phenoxy)benzenepropanamine hydrochloride
83015-26-3; Atomoxetine (INN); D07473; Tomoxetine
Atomoxetine (BAN); Atomoxetine Hydrochloride (FDA
ATOMOXETINE HCl; CPD000469177; SAM001246626
Atomoxetine hydrochloride, 99%+
Atomoxetine hydrochloride; CPD000469177; SAM001246626
Benzenepropanamine, N-methyl-gamma-(2-methylphenoxy)-, (gammaR)-
Benzenepropanamine, N-methyl-¦Ã-(2-methylphenoxy)-, (¦ÃR)-
METHYLPHENYLTOLYLOXYPROPANAMINEHYDROCHLORID
N-Methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine
N-Methyl-gamma- phenylpropylaminehydrochloride
N-Methyl-gamma-(2-methyl-phenoxy)benzenepropanamine
N-Methyl-gamma-(2-methylphenoxy)benzenepropanamine HCl
N-Methyl-gamma-(2-methylphenoxy)phenylpropylamine hydrochloride
Tomoxetina [Spanish];Tomoxetine;Tomoxetine [INN];Tomoxetinum [Latin]
| 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) | 4.03 | 8.89 | -40.02 | 2 | 2 | 1 | 26 | 256.369 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 169 | TCI |
| ALOGPS_SOLUBILITY | 3.90e-03 g/l | DrugBank-approved |
| Target | 5-HT Receptor | Selleck Chemicals |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Indications | ADHD | KeyOrganics Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP07328a; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP07328a; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 2100 | 0.42 | Binding ≤ 10μM |
| OPRK-1-E | Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 4383 | 0.39 | Binding ≤ 10μM |
| OPRM-1-E | Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 4186 | 0.40 | Binding ≤ 10μM |
| Q63380-1-E | Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4 | 0.62 | Binding ≤ 10μM |
| Q9WTR4-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 5 | 0.61 | Binding ≤ 10μM |
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 5 | 0.61 | Binding ≤ 10μM |
| SC6A3-3-E | Dopamine Transporter (cluster #3 Of 3), Eukaryotic | Eukaryotes | 3100 | 0.41 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 77 | 0.52 | Binding ≤ 10μM |
| CP2D6-2-E | Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 2000 | 0.42 | ADME/T ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 1585 | 0.43 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 4 | 0.62 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 0.7 | 0.67 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 2.03 | 0.64 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 43 | 0.54 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 180 | 0.50 | Binding ≤ 1μM |
| Q63380_RAT | Q63380 | Transporter, Rat | 4 | 0.62 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 1080 | 0.44 | Binding ≤ 10μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 1400 | 0.43 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 2100 | 0.42 | Binding ≤ 10μM |
| OPRK_HUMAN | P41145 | Kappa Opioid Receptor, Human | 4383 | 0.39 | Binding ≤ 10μM |
| OPRK_CAVPO | P41144 | Kappa Opioid Receptor, Guinea Pig | 4383 | 0.39 | Binding ≤ 10μM |
| OPRM_MOUSE | P42866 | Mu Opioid Receptor, Mouse | 4186 | 0.40 | Binding ≤ 10μM |
| OPRM_HUMAN | P35372 | Mu Opioid Receptor, Human | 4186 | 0.40 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 0.7 | 0.67 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 2.03 | 0.64 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 1500 | 0.43 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 180 | 0.50 | Binding ≤ 10μM |
| Q63380_RAT | Q63380 | Transporter, Rat | 4 | 0.62 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1584.89319 | 0.43 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 25.1 | 0.56 | Functional ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 2000 | 0.42 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Dopamine clearance from the synaptic cleft | |
| Fatty acids | |
| G alpha (i) signalling events | |
| G-protein activation | |
| Miscellaneous substrates | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Opioid Signalling | |
| Peptide ligand-binding receptors | |
| Voltage gated Potassium channels | |
| Xenobiotics |
