NICOTYRINE

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Synonyms
Molecule Category Free-form
UNII XN4R1LH79Y
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 RYFOJXFXERAMLS-UHFFFAOYSA-N
Smiles Cn1cccc1c2cccnc2
InChI
InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10N2
Molecular Weight 158.2
AlogP 1.79
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.82
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 12.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 2300000 - - -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
- - - - 2.55
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Apis mellifera
- - - - 1.5
Musca domestica
- 2300000 - - -
Rattus norvegicus
- - - - 15.6
Torpedo nobiliana
- - - - 2.55

Cross References

Resources Reference
ChEMBL CHEMBL1522291
FDA SRS XN4R1LH79Y
SureChEMBL SCHEMBL2996756
ZINC ZINC00899046
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