Molecule

(-)-cotinine

AlkaPlorer ID: AK000085

Synonym: '', '(S)-Cotinine', '(S)-(-)-Cotinine', '(-)-Cotinine', 'cotinine', '(S)-1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone', 'Cotinine'

IUPAC Name: (5R)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one

SMILES: CN1C(=O)CC[C@@H]1C1=CC=CN=C1

InChI: InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m1/s1

InChIKey: UIKROCXWUNQSPJ-SECBINFHSA-N

PubChem CID: 21907

LOTUS: LTS0205625

SuperNatural Ⅲ: SN0371318-01

data_source: manually

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Nicotiana alata	Nicotiana	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 176.21900000000002

TPSA？: 33.2

MolLogP？: 1.3749

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cytochrome P450 1A2	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C19	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C9	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2D6	AC50	nan	None	None
Homo sapiens	Cytochrome P450 3A4	AC50	19952.62	nM	None
Homo sapiens	Cytochrome P450 3A4	AC50	nan	None	None
Homo sapiens	Cytochrome P450 3A4	Potency	19952.6	nM	None
Homo sapiens	Histone acetyltransferase GCN5	Potency	56.2	nM	None
Homo sapiens	Lysine-specific demethylase 4D-like	Potency	8912.5	nM	None
Homo sapiens	Prelamin-A/C	Potency	0.9	nM	None
Homo sapiens	Thrombopoietin	Potency	3981.1	nM	None
Homo sapiens	Thyroid hormone receptor beta-1	Potency	6309.6	nM	None
Homo sapiens	Thyroid stimulating hormone receptor	Potency	25.1	nM	None
None	NON-PROTEIN TARGET	Activity	60.5	%	10.1016/j.bmcl.2014.02.008
None	NON-PROTEIN TARGET	Activity	60.7	%	10.1016/j.bmcl.2014.02.008
None	NON-PROTEIN TARGET	Activity	61.9	%	10.1016/j.bmcl.2014.02.008
None	NON-PROTEIN TARGET	Activity	62.6	%	10.1016/j.bmcl.2014.02.008
None	NON-PROTEIN TARGET	Activity	63.1	%	10.1016/j.bmcl.2014.02.008
None	NON-PROTEIN TARGET	Activity	63.5	%	10.1016/j.bmcl.2014.02.008
None	NON-PROTEIN TARGET	Activity	64.3	%	10.1016/j.bmcl.2014.02.008
None	NON-PROTEIN TARGET	Activity	66.2	%	10.1016/j.bmcl.2014.02.008
None	NON-PROTEIN TARGET	Activity	69.9	%	10.1016/j.bmcl.2014.02.008