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 HXYNMVMCEAQBTC-VMPITWQZSA-N
Smiles COc1ccc(C(=O)\C=C\c2cc(OC)c(OC)cc2OC)c(F)c1
InChI
InChI=1S/C19H19FO5/c1-22-13-6-7-14(15(20)10-13)16(21)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11H,1-4H3/b8-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19FO5
Molecular Weight 346.35
AlogP 3.84
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 53.99
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 72.2-202.2 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296848
PubChem 42647936
ZINC ZINC35324590