Structure

InChI Key NPPQSCRMBWNHMW-UHFFFAOYSA-N
Smiles CCCC(C)(COC(N)=O)COC(N)=O
InChI
InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18N2O4
Molecular Weight 218.25
AlogP 0.98
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 104.64
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 15.0

Bioactivity

Mechanism of Action Action Reference
GABA-A receptor; anion channel agonist AGONIST PubMed Wikipedia
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit pi

Organism : Homo sapiens

O00591 ENSG00000094755
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit delta

Organism : Homo sapiens

O14764 ENSG00000187730
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit alpha-1

Organism : Homo sapiens

P14867 ENSG00000022355
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit beta-1

Organism : Homo sapiens

P18505 ENSG00000163288
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit gamma-2

Organism : Homo sapiens

P18507 ENSG00000113327
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit beta-3

Organism : Homo sapiens

P28472 ENSG00000166206
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit alpha-5

Organism : Homo sapiens

P31644 ENSG00000186297
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit alpha-3

Organism : Homo sapiens

P34903 ENSG00000011677
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit alpha-2

Organism : Homo sapiens

P47869 ENSG00000151834
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit beta-2

Organism : Homo sapiens

P47870 ENSG00000145864
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit alpha-4

Organism : Homo sapiens

P48169 ENSG00000109158
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit epsilon

Organism : Homo sapiens

P78334 ENSG00000102287
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit alpha-6

Organism : Homo sapiens

Q16445 ENSG00000145863
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit gamma-1

Organism : Homo sapiens

Q8N1C3 ENSG00000163285
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit gamma-3

Organism : Homo sapiens

Q99928 ENSG00000182256
Protein: GABA-A receptor; anion channel

Description: Gamma-aminobutyric acid receptor subunit theta

Organism : Homo sapiens

Q9UN88 ENSG00000268089
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Ion channel Ligand-gated ion channel GABA-A receptor
- - - - 2
Assay Description Organism Bioactivity Reference
In vitro inhibition of [3H]diazepam binding towards Benzodiazepine receptor at 1 uM None 1.8 %
Inhibition of human FAAH at 1 uM Homo sapiens -5.33 %

Related Entries

Environmental Exposure

Countries
USA

Cross References

Resources Reference
ChEBI 6761
ChEMBL CHEMBL979
DrugBank DB00371
DrugCentral 1704
FDA SRS 9I7LNY769Q
Human Metabolome Database HMDB0014515
Guide to Pharmacology 7225
PharmGKB PA450377
PubChem 4064
SureChEMBL SCHEMBL15286
ZINC ZINC000001530701