ATOMOXETINE

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Synonyms
Status
Molecule Category Free-form
ATC N06BA09
UNII ASW034S0B8
EPA CompTox DTXSID9044297

Structure

InChI Key VHGCDTVCOLNTBX-QGZVFWFLSA-N
Smiles CNCC[C@@H](Oc1ccccc1C)c1ccccc1
InChI
InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21NO
Molecular Weight 255.36
AlogP 3.72
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 21.26
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor
- - - - 47.1
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 3-190 2.03-8.9 0.7-707.95 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -7.5-31.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3-190 - - -7.5-47.1
Rattus norvegicus
- 4 - 4-4 -

Related Entries

Cross References

Resources Reference
ChEBI 127342
ChEMBL CHEMBL641
DrugBank DB00289
DrugCentral 256
FDA SRS ASW034S0B8
Human Metabolome Database HMDB0014434
Guide to Pharmacology 7118
PharmGKB PA134688071
PubChem 54841
SureChEMBL SCHEMBL34268
ZINC ZINC000001842633
CONTENTS