2-Methylpyridine

Details

• Internal ID: f726c6bd-b8d6-44f1-b93f-f0eab6216848
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines
• IUPAC Name: 2-methylpyridine
• SMILES (Canonical): CC1=CC=CC=N1
• SMILES (Isomeric): CC1=CC=CC=N1
• InChI: InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
• InChI Key: BSKHPKMHTQYZBB-UHFFFAOYSA-N
• Popularity: 2,548 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₇N
• Molecular Weight: 93.13 g/mol
• Exact Mass: 93.057849228 g/mol
• Topological Polar Surface Area (TPSA): 12.90 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.39
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 2-Picoline
• 109-06-8
• o-Picoline
• alpha-Picoline
• Picoline
• Pyridine, 2-methyl-
• a-picoline
• METHYLPYRIDINE
• Pyridine, methyl-
• 2-METHYL-PYRIDINE
• o-Methylpyridine
• PICOLINE, ALPHA
• .alpha.-Picoline
• alpha-Methylpyridine
• RCRA waste number U191
• 1333-41-1
• NSC 3409
• 2-Mepy
• CCRIS 1721
• HSDB 101
• .alpha.-Methylpyridine
• EINECS 203-643-7
• RCRA waste no. U191
• AI3-2409
• AI3-24109
• DTXSID9021899
• UNII-3716Q16Q6A
• CHEBI:50415
• NSC-3409
• 3716Q16Q6A
• NCGC00160644-01
• Pyridine-2,3,4,5-d4,6-(methyl-d3)-
• EC 203-643-7
• DTXCID001899
• 10259-19-5
• CAS-109-06-8
• methyl pyridine
• Alpha picoline
• 2-methylpridine
• 2--picoline
• Mthyl-2 pyridine
• 2-Methyl pyridine
• Picoline, .alpha.
• MFCD00006332
• Piridina, 2-metil-
• Methylpyridine (2-)
• 2-Picoline, 98%
• 2-Methylpyridine, 98%
• NCIOpen2_007826
• NCIOpen2_007919
• WLN: T6NJ B1
• BIDD:ER0295
• CHEMBL15732
• .ALPHA.-PICOLINE [MI]
• 2-Picoline, analytical standard
• 2-METHYLPYRIDINE [HSDB]
• NSC3409
• 2-Picoline,(S);2-Methylpyridine
• BCP26524
• Methylpyridine, 2-; (2-Picoline)
• Tox21_111951
• Tox21_201693
• STL268873
• AKOS000119190
• AM81276
• NCGC00160644-02
• NCGC00259242-01
• o-Picoline [UN2313] [Flammable liquid]
• LS-109608
• o-Picoline [UN2313] [Flammable liquid]
• FT-0613358
• P0415
• EN300-19108
• 2-Methylpyridine, Lonza quality, >=99.0% (GC)
• J-510091
• Q2216745
• AMPROLIUM HYDROCHLORIDE IMPURITY A [EP IMPURITY]
• F0001-0192
• Z104472800
• InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H
• 2-Methylpyridine pound>>o-Picoline pound>>Pyridine, 2-methyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.8064	80.64%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Mitochondria	0.4793	47.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9775	97.75%
OATP1B3 inhibitior	+	0.9688	96.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8861	88.61%
P-glycoprotein inhibitior	-	0.9919	99.19%
P-glycoprotein substrate	-	0.9715	97.15%
CYP3A4 substrate	-	0.7403	74.03%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7923	79.23%
CYP3A4 inhibition	-	0.9606	96.06%
CYP2C9 inhibition	-	0.7355	73.55%
CYP2C19 inhibition	-	0.6506	65.06%
CYP2D6 inhibition	-	0.7514	75.14%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8465	84.65%
CYP inhibitory promiscuity	-	0.9201	92.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5595	55.95%
Eye corrosion	+	0.9828	98.28%
Eye irritation	+	0.9974	99.74%
Skin irritation	+	0.9703	97.03%
Skin corrosion	+	0.6903	69.03%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6798	67.98%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.7699	76.99%
skin sensitisation	+	0.8202	82.02%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.5587	55.87%
Acute Oral Toxicity (c)	III	0.7227	72.27%
Estrogen receptor binding	-	0.9698	96.98%
Androgen receptor binding	-	0.9463	94.63%
Thyroid receptor binding	-	0.8638	86.38%
Glucocorticoid receptor binding	-	0.8737	87.37%
Aromatase binding	-	0.9328	93.28%
PPAR gamma	-	0.9027	90.27%
Honey bee toxicity	-	0.9699	96.99%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.8767	87.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	90.01%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.95%	93.65%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	87.71%	96.42%
CHEMBL3524	P56524	Histone deacetylase 4	86.80%	92.97%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.99%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.33%	94.62%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.23%	93.10%
CHEMBL2581	P07339	Cathepsin D	83.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.44%	95.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.65%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.30%	96.09%

Plants that contains it

• Camellia sinensis
• Mentha arvensis
• Nicotiana tabacum
• Phaseolus vulgaris
• Rumex obtusifolius
• Syzygium aromaticum

Cross-Links

• PubChem: 7975
• NPASS: NPC231655
• LOTUS: LTS0234347
• wikiData: Q2216745