DEC-D-DIBOA

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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 HIUPWESTRAWIHQ-UHFFFAOYSA-N
Smiles CCCCCCCCCC(=O)ON1C(=O)COc2ccccc12
InChI
InChI=1S/C18H25NO4/c1-2-3-4-5-6-7-8-13-18(21)23-19-15-11-9-10-12-16(15)22-14-17(19)20/h9-12H,2-8,13-14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H25NO4
Molecular Weight 319.4
AlogP 4.32
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 55.84
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Echinochloa crus-galli
- 107000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2253476
PubChem 16095168
CONTENTS