OXYBATE

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Search structure


Synonyms	.gamma.-hydroxybutyrate Gamma hydroxybutyrate Gamma-hydroxybutyrate Oxybate Xyrem
Status
Molecule Category	UNKNOWN
UNII	30IW36W5B2
EPA CompTox	DTXSID2074740


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	SJZRECIVHVDYJC-UHFFFAOYSA-N
Smiles	O=C(O)CCCO
InChI	InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C4H8O3
Molecular Weight	104.11
AlogP	-0.16
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	57.53
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	7.0

Assay Description	Organism	Bioactivity	Reference
Binding affinity towards [3H]-GHB binding site at 1 uM	Rattus norvegicus	35.0 %
Binding affinity towards [3H]-GHB binding site at 10 uM	Rattus norvegicus	55.0 %
Percent displacement of [3H]GABA (1 mM) from Gamma-aminobutyric acid B receptor of rat cerebellum	Rattus norvegicus	41.1 %
Percent displacement of [3H]GABA (1 mM) from Gamma-aminobutyric acid A receptor of rat cerebral cortex	Rattus norvegicus	35.5 %

Cross References

Resources	Reference
ChEBI	30830
ChEMBL	CHEMBL1342
DrugBank	DB01440
FDA SRS	30IW36W5B2
Human Metabolome Database	HMDB0000710
Guide to Pharmacology	4711
KEGG	C01991
PubChem	10413
SureChEMBL	SCHEMBL10786
ZINC	ZINC000001532805

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).