NICOTINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC N07BA01
UNII 6M3C89ZY6R
EPA CompTox DTXSID1020930

Structure

InChI Key SNICXCGAKADSCV-JTQLQIEISA-N
Smiles CN1CCC[C@H]1c1cccnc1
InChI
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14N2
Molecular Weight 162.24
AlogP 1.85
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 16.13
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 12.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
Neuronal acetylcholine receptor; alpha4/beta2 agonist AGONIST PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 1.2-15.6
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
1-800 1-430 4.9e-06-430 0.045-770 100-100
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
1-800 1-430 4.9e-06-430 0.045-630.96 100-100
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor delta subunit
- 1-4 - - -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor gamma subunit
- 1-4 - - -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor
1-800 1-430 4.9e-06-430 0.045-770 100-100
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -16.5-11
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - -
Unclassified protein
- - 316.23-478.63 63.1-496 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aplysia
- - - 260-415 -
Aplysia californica
- - - 30-598 -
Bos taurus
- - - 75.3 -
Electrophorus electricus
- - - - 15.6
Equus caballus
- - - - 1.2
Gallus gallus
- - - 1.9-2 -
Homo sapiens
1-800 1.2-430 1.06 0.045-630 -16.5-11
Lymnaea stagnalis
- - 316.23-478.63 63.1-496 -
Mus musculus
720-724.44 7 1.41-3.08 2.5-244 88-100
Myzus persicae
- - - 146-800 -
Rattus norvegicus
7.3-591 1.65-16 0.89 0.84-770 -
Sus scrofa
- - - 73 -
Torpedo
- 1-4 - - -

Target Conservation

Protein: Neuronal acetylcholine receptor; alpha4/beta2
Description: Neuronal acetylcholine receptor subunit beta-2
Organism : Homo sapiens
P17787 ENSG00000160716
Protein: Neuronal acetylcholine receptor; alpha4/beta2
Description: Neuronal acetylcholine receptor subunit alpha-4
Organism : Homo sapiens
P43681 ENSG00000101204

Related Entries

Cross References

Resources Reference
ChEBI 17688
ChEMBL CHEMBL3
DrugBank DB00184
DrugCentral 1920
FDA SRS 6M3C89ZY6R
Human Metabolome Database HMDB0001934
Guide to Pharmacology 2585
KEGG C00745
PDB NCT
PubChem 89594
SureChEMBL SCHEMBL20192
ZINC ZINC000000391812
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