EPINASTINE

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Synonyms
Status
Molecule Category Free-form
ATC R06AX24 S01GX10
UNII Q13WX941EF
EPA CompTox DTXSID2048371

Structure

InChI Key WHWZLSFABNNENI-UHFFFAOYSA-N
Smiles NC1=NCC2c3ccccc3Cc3ccccc3N12
InChI
InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15N3
Molecular Weight 249.32
AlogP 2.47
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 41.62
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - - 5.5-96
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 1.585 - 1.413 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 97
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 1.585 - 1.413 -
Homo sapiens
- - - - 5.5-97

Cross References

Resources Reference
ChEBI 51032
ChEMBL CHEMBL1106
DrugBank DB00751
DrugCentral 1027
FDA SRS Q13WX941EF
Human Metabolome Database HMDB0014889
Guide to Pharmacology 7176
PharmGKB PA164764489
PubChem 3241
SureChEMBL SCHEMBL18794
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