2-BENZYL-4-METHOXYNAPHTHALEN-1-OL

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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 BXJUPAXCTNMRIF-UHFFFAOYSA-N
Smiles COc1cc(Cc2ccccc2)c(O)c3ccccc13
InChI
InChI=1S/C18H16O2/c1-20-17-12-14(11-13-7-3-2-4-8-13)18(19)16-10-6-5-9-15(16)17/h2-10,12,19H,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16O2
Molecular Weight 264.32
AlogP 4.45
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.46
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 31 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 31 - - -

Cross References

Resources Reference
ChEMBL CHEMBL331447
PubChem 13782100
CONTENTS