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name Structure Reference Source Properties Activities Metabolism

Nicotine; (±)-form

AlkaPlorer ID: AK019335

Synonym: None

IUPAC Name: 3-(1-methylpyrrolidin-2-yl)pyridine

Structure

SMILES: CN1CCCC1C1=CC=CN=C1

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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

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InChIKey: SNICXCGAKADSCV-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 162.236

TPSA？: 16.130000000000003

MolLogP？: 1.8483

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cytochrome P450 2A6 IC50 26300.0 nM None
Homo sapiens Cytochrome P450 3A4 IC50 142400.0 nM None
Homo sapiens Geminin Potency 1636.0 nM None
Homo sapiens HepG2 Potency 12589.3 nM None
Homo sapiens HERG IC50 245470.89 nM 10.1016/j.ejmech.2010.11.042
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 10000.0 nM None
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 ED50 14000.0 nM 10.1016/j.bmc.2020.115820
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 Ki 5.0 nM 10.1016/j.bmc.2020.115820
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 ED50 4000.0 nM 10.1016/j.bmc.2020.115820
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 Ki 1.0 nM 10.1016/j.bmc.2020.115820
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit ED50 40000.0 nM 10.1016/j.bmc.2020.115820
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit Ki 2000.0 nM 10.1016/j.bmc.2020.115820
Musca domestica Acetylcholinesterase IC50 230000.0 nM 10.1584/jpestics.17.4_231
Musca domestica Acetylcholinesterase IC50 620000.0 nM 10.1584/jpestics.17.4_231
Musca domestica Musca domestica FC 1.0 None 10.1584/jpestics.17.4_231
Musca domestica Nicotinic acetylcholine receptor alpha 5 subunit Ki 59900.0 nM 10.1584/jpestics.17.4_231
Mus musculus Choline transporter Ki 520115.74 nM 10.1016/j.bmcl.2010.06.090
Mus musculus Mus musculus ED50 4.9 umol.kg-1 10.1016/s0960-894x(02)00614-5
Mus musculus Mus musculus ED50 9.9 umol.kg-1 10.1016/s0960-894x(02)00614-5
Mus musculus Neuronal nicotinic acetylcholine receptor Ki 1.3 nM 10.1016/s0960-894x(02)00614-5
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Ki 1.26 nM 10.1021/jm0100178
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Ki 2.0 nM 10.1016/j.bmcl.2005.04.072
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Ki 35.0 nM 10.1016/j.bmcl.2005.04.072
Rattus norvegicus Rattus norvegicus ED50 0.6 umol.kg-1 10.1016/s0960-894x(02)00614-5
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 4.464 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 23.62 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.04 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.07 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 7.08 % 10.21203/rs.3.rs-23951/v1
None No relevant target LogD7.4 0.5 None 10.6019/CHEMBL3301361
None Unchecked ED50 250000.0 nM 10.1016/j.bmc.2020.115820
None Unchecked IC50 22100.0 nM 10.1584/jpestics.20.57
None Unchecked IC50 35000.0 nM 10.1584/jpestics.20.57
None Unchecked Ki 1.5 nM None
None Unchecked Ki 10000.0 nM 10.1016/j.bmc.2020.115820
None Unchecked Ki 43700.0 nM 10.1584/jpestics.17.4_231

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT010547 CN1CCCC1c1cccnc1>>CN1CCC=C1c1cccnc1 R11175
AKRT010548 CN1CCCC1c1cccnc1>>CN1CCC[C@@H]1c1ccc(O)nc1 R07946
AKRT010549 CN1CCCC1c1cccnc1>>CN1CCC[C@H]1c1ccc(O)nc1 R02860