ACETYLCHOLINE

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Synonyms
Status
Molecule Category Free-form
ATC S01EB09
UNII N9YNS0M02X
EPA CompTox DTXSID8075334
Parent Compound: ACETYLCHOLINE

Structure

InChI Key OIPILFWXSMYKGL-UHFFFAOYSA-N
Smiles CC(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H16NO2+
Molecular Weight 146.21
AlogP 0.26
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 10.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
1.7-400 - - 7.6-881 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
1.7-400 - - 7.6-881 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
1.1-630 12-134.9 - 85-390 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1.1-620 134.9 - 158.49-501.19 -
Rattus norvegicus
- - - 7.6-881 -

Cross References

Resources Reference
ChEBI 15355
ChEMBL CHEMBL667
DrugBank DB03128
DrugCentral 65
FDA SRS N9YNS0M02X
Human Metabolome Database HMDB0000895
Guide to Pharmacology 8593
KEGG C01996
PDB ACH
PharmGKB PA448031
PubChem 187
SureChEMBL SCHEMBL3216
ZINC ZINC000003079336
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