DULOXETINE

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Synonyms
Status
Molecule Category Free-form
ATC N06AX21
UNII O5TNM5N07U
EPA CompTox DTXSID6048385

Structure

InChI Key ZEUITGRIYCTCEM-KRWDZBQOSA-N
Smiles CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
InChI
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19NOS
Molecular Weight 297.42
AlogP 4.63
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 21.26
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 440-440 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 0.3162-977 - 0.082-484 89.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.3162-977 - 0.24-484 -
Rattus norvegicus
- 370 - 0.082-370 49-89.5

Environmental Exposure

Environmental Exposure Map
Countries
Croatia
Czech Republic
Germany
Hungary
Slovakia
Slovenia

Cross References

Resources Reference
ChEBI 36795
ChEMBL CHEMBL1175
DrugBank DB00476
DrugCentral 972
FDA SRS O5TNM5N07U
Human Metabolome Database HMDB0014619
Guide to Pharmacology 202
PDB 29E
PharmGKB PA10066
PubChem 60835
SureChEMBL SCHEMBL8291
ZINC ZINC000001536779
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