CONIINE

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Molecule Category Free-form
UNII C479P32L2D
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 NDNUANOUGZGEPO-QMMMGPOBSA-N
Smiles CCC[C@H]1CCCCN1
InChI
InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H17N
Molecular Weight 127.23
AlogP 2.06
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.03
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 9.0

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
- 30500-1027000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Apis mellifera
- 5560-166000 - 262000 -
Torpedo nobiliana
- 30500-1027000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2287063
FDA SRS C479P32L2D
PubChem 441072
SureChEMBL SCHEMBL335908
CONTENTS