XYLOMETAZOLINE

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Synonyms
Status
Molecule Category Free-form
ATC R01AA07 R01AB06 S01GA03
UNII WPY40FTH8K
EPA CompTox DTXSID8046957

Structure

InChI Key HUCJFAOMUPXHDK-UHFFFAOYSA-N
Smiles Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChI
InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H24N2
Molecular Weight 244.38
AlogP 3.15
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 24.39
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 18.0

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
- 23-580 - 4.8-91 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
369 - - 0.7-14 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- - - 91 -
Homo sapiens
- - - 0.7-91 -
Oryctolagus cuniculus
369 - - - -
Rattus norvegicus
- - - 4.8 -

Related Entries

Cross References

Resources Reference
ChEBI 10082
ChEMBL CHEMBL312448
DrugBank DB06694
DrugCentral 3658
FDA SRS WPY40FTH8K
Human Metabolome Database HMDB0015640
Guide to Pharmacology 517
KEGG C07913
PharmGKB PA165958368
PubChem 5709
SureChEMBL SCHEMBL34087
ZINC ZINC000000057534
CONTENTS