DOXEPIN

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Synonyms
Status
Molecule Category Free-form
ATC D04AX01 N06AA12
UNII 5ASJ6HUZ7D

Structure

InChI Key ODQWQRRAPPTVAG-UHFFFAOYSA-N
Smiles CN(C)CCC=C1c2ccccc2COc2ccccc21
InChI
InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21NO
Molecular Weight 279.38
AlogP 3.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 12.47
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel 5HT3 receptor
- 200 - - -
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 67.7
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 0.01 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 0.003 - 0.1778-0.2512 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 200 - 105 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 170-190 67.7
Homo sapiens
- - - 0.1778-105 -
Rattus norvegicus
- 65-200 - - -

Related Entries

Environmental Exposure

Environmental Exposure Map
Countries
Germany
Romania

Cross References

Resources Reference
ChEBI 4710
ChEMBL CHEMBL1628227
DrugBank DB01142
DrugCentral 956
FDA SRS 5ASJ6HUZ7D
Human Metabolome Database HMDB0015273
Guide to Pharmacology 1225
KEGG C06971
SureChEMBL SCHEMBL28054
CONTENTS