xylometazoline   Click here for help

GtoPdb Ligand ID: 517

Synonyms: Otrivine® | xylomethazoline
Approved drug
xylometazoline is an approved drug
Compound class: Synthetic organic
Comment: Marketed formulations contain xylometazoline hydrochloride (PubChem CID 5282386).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 24.39
Molecular weight 244.19
XLogP 4.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cc(cc(c1CC1=NCCN1)C)C(C)(C)C
Isomeric SMILES Cc1cc(cc(c1CC1=NCCN1)C)C(C)(C)C
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)
InChI Key HUCJFAOMUPXHDK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name Click here for help
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole
International Nonproprietary Names Click here for help
INN number INN
809 xylometazoline
Synonyms Click here for help
Otrivine® | xylomethazoline
Database Links Click here for help
BindingDB Ligand 50027068
CAS Registry No. 526-36-3 (source: Scifinder)
ChEBI CHEBI:10082
ChEMBL Ligand CHEMBL312448
DrugBank Ligand DB06694
DrugCentral Ligand 3658
GtoPdb PubChem SID 135651336
PubChem CID 5709
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Wikipedia Xylometazoline