ISOETHARINE

Search structure
Synonyms:
Status: Approved (1979)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: YV0SN3276Q

Structure
InChI Key HUYWAWARQUIQLE-UHFFFAOYSA-N
Smile CCC(NC(C)C)C(O)c1ccc(O)c(O)c1
InChI
InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21NO3
Molecular Weight 239.31
AlogP 1.91
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 72.72
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 17.0

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 Adrenergic receptor
- - 1000 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Cross References

Resources Reference
ChEBI 6005
ChEMBL CHEMBL1201213
DrugBank DB00221
DrugCentral 1491
EPA CompTox DTXSID9048560
FDA SRS YV0SN3276Q
Human Metabolome Database HMDB0014366
Guide to Pharmacology 7205
KEGG C07053
PharmGKB PA450103
PubChem 71466
SureChEMBL SCHEMBL56515
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