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Compound InformationSONAR Target prediction
Name:

ACETYLCHOLINE

Unique Identifier:SPE01500104
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:165.533 g/mol
X log p:0.00600000000000001  (online calculus)
Lipinksi Failures0
TPSA26.3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:4
Canonical Smiles:[ClH-].CC(=O)OCC[N+](C)(C)C
Source:synthetic
Therapeutics:antiarrhythmic, miotic, vasodilator (peripheral)
Generic_name:ACETYLCHOLINE
Chemical_iupac_name:ACETYLCHOLINE
Drug_type:Experimental
Kegg_compound_id:C01996
Drugbank_id:EXPT00412
Logp:-3.9 +/- 0.36
Cas_registry_number:51-84-3
Drug_category:Acetylcholinesterase inhibitor
Organisms_affected:-1

Found: 25 active | as graph: single | with analogs [1] << Back 21 22 23 24 25 Next >> [25]
Species: 4932
Condition: TOP1
Replicates: 2
Raw OD Value: r im 0.0847±0.00289914
Normalized OD Score: sc h 0.2531±0.0110058
Z-Score: -6.4954±0.31112
p-Value: 0.000000000183707
Z-Factor: 0.728736
Fitness Defect: 22.4177
Bioactivity Statement: Toxic
Experimental Conditions
Library:Spectrum
Plate Number and Position:10|D2
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.40 Celcius
Date:2006-04-25 YYYY-MM-DD
Plate CH Control (+):0.0403±0.00440
Plate DMSO Control (-):0.33094999999999997±0.01868
Plate Z-Factor:0.8206
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DBLink | Rows returned: 81 2 Next >> 
187 2-acetyloxyethyl-trimethyl-azanium
6060 2-acetyloxyethyl-trimethyl-azanium chloride
15013 2-dimethylaminoethyl acetate
65551 2-acetyloxyethyl-trimethyl-azanium bromide
75271 2-acetyloxyethyl-trimethyl-azanium iodide
547020 2-acetyloxyethyl-trimethyl-azanium bromide

internal high similarity DBLink | Rows returned: 0

active | Cluster 239 | Additional Members: 7 | Rows returned: 1
LOPAC 00736 0.451612903225806

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