(S)-3-(QUINUCLIDIN-2-YLMETHOXY)PHENOL

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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 HSTBEKFBYFHTES-LBPRGKRZSA-N
Smiles Oc1cccc(OC[C@@H]2CC3CCN2CC3)c1
InChI
InChI=1S/C14H19NO2/c16-13-2-1-3-14(9-13)17-10-12-8-11-4-6-15(12)7-5-11/h1-3,9,11-12,16H,4-8,10H2/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19NO2
Molecular Weight 233.31
AlogP 2.5
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 32.7
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
- - - 4 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
- - - 4 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 4 -

Cross References

Resources Reference
ChEMBL CHEMBL2261113
PubChem 76330174
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