PROPYL PENTADECANOATE

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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 DCBIIHXLNZHPSE-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCC(=O)OCCC
InChI
InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18(19)20-17-4-2/h3-17H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H36O2
Molecular Weight 284.48
AlogP 7.03
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 26.3
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- 22340 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297205
PubChem 21497712
SureChEMBL SCHEMBL604872
CONTENTS