Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key AVKDDYGWEOMOGJ-UHFFFAOYSA-N
Smiles Clc1ccc(CN2CCOCC2)cc1
InChI
InChI=1S/C11H14ClNO/c12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13/h1-4H,5-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14ClNO
Molecular Weight 211.69
AlogP 2.26
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 12.47
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Inhibition of Homo sapiens (human) recombinant fatty acid amide hydrolase assessed as inhibition of [3H]-AEA hydrolysis after 10 min by liquid scintillation counting Homo sapiens 1000000.0 nM
Inhibition of Homo sapiens (human) recombinant monoacylglycerol lipase assessed as inhibition of [3H]-2-oleolylglycerol hydrolysis after 10 min by liquid scintillation counting Homo sapiens 1000000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2262723
PubChem 783204
SureChEMBL SCHEMBL4103722
ZINC ZINC19634171