4-Vinylpyridine

Details

• Internal ID: 8c7ca124-61e7-4328-8171-fca2436095fc
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: 4-ethenylpyridine
• InChI: InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2
• InChI Key: KFDVPJUYSDEJTH-UHFFFAOYSA-N
• Popularity: 2,109 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₇N
• Molecular Weight: 105.14 g/mol
• Exact Mass: 105.057849228 g/mol
• Topological Polar Surface Area (TPSA): 12.90 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 100-43-6
• 4-Ethenylpyridine
• Pyridine, 4-ethenyl-
• Pyridine, 4-vinyl-
• gamma-Vinylpyridine
• I56G67XM8D
• DTXSID0051499
• NSC-18256
• DTXCID4030047
• RefChem:6770
• 202-852-0
• 684-212-4
• .gamma.-Vinylpyridine
• MFCD00006447
• CHEMBL4550330
• NSC18256
• CCRIS 5240
• HSDB 1509
• 4-Vinylpyridine (stabilized with hydroquinone)
• EINECS 202-852-0
• NSC 18256
• UNII-I56G67XM8D
• 4-pyridylethylene
• 4-vinyl-pyridine
• 4-Vinyl pyridine
• 2-(4-pyridyl)ethylene
• 4-(1-ethenyl)pyridine
• Tirofiban Impurity 111
• EC 202-852-0
• SCHEMBL14867
• SCHEMBL317543
• SCHEMBL446651
• SCHEMBL1781610
• SCHEMBL4583853
• 4-VINYLPYRIDINE [HSDB]
• SCHEMBL12284753
• SCHEMBL16289488
• BB_SC-05441
• Tox21_303844
• BBL027584
• BDBM50622834
• STK802321
• 4-Vinylpyridine (stabilized with HQ)
• AKOS000119179
• FV09698
• NCGC00357114-01
• CAS-100-43-6
• FP180644
• VS-08564
• DB-012723
• NS00003108
• ST50409767
• V0025
• V0150
• EN300-21304
• 4-Vinylpyridine, 95%, stab. with hydroquinone
• H58023
• 4-Vinylpyridine, stabilized with 100ppm Hydroquinone
• Poly(4-vinylpyridine),linear,150000-200000g/mol
• Q13427555
• F0001-0017
• InChI=1/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H
• 4-Vinylpyridine, contains 100 ppm hydroquinone as inhibitor, 95%
• 4-Ethenylpyridine; 2-(4-Pyridyl)ethylene; NSC 18256; ?-Vinylpyridine
• 4-Vinylpyridine (stabilized with HQ)(Discontinued,See C4X-1254111)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.9598	95.98%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.4324	43.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9587	95.87%
OATP1B3 inhibitior	+	0.9632	96.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8717	87.17%
P-glycoprotein inhibitior	-	0.9871	98.71%
P-glycoprotein substrate	-	0.9900	99.00%
CYP3A4 substrate	-	0.8182	81.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8465	84.65%
CYP3A4 inhibition	-	0.6321	63.21%
CYP2C9 inhibition	+	0.6359	63.59%
CYP2C19 inhibition	+	0.5807	58.07%
CYP2D6 inhibition	-	0.5706	57.06%
CYP1A2 inhibition	+	0.6840	68.40%
CYP2C8 inhibition	-	0.7539	75.39%
CYP inhibitory promiscuity	-	0.6435	64.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Warning	0.5563	55.63%
Eye corrosion	+	0.9828	98.28%
Eye irritation	+	0.9973	99.73%
Skin irritation	+	0.9384	93.84%
Skin corrosion	+	0.5880	58.80%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7695	76.95%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	+	0.9477	94.77%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.7642	76.42%
Acute Oral Toxicity (c)	II	0.7443	74.43%
Estrogen receptor binding	-	0.8139	81.39%
Androgen receptor binding	-	0.8214	82.14%
Thyroid receptor binding	-	0.8053	80.53%
Glucocorticoid receptor binding	-	0.8475	84.75%
Aromatase binding	-	0.8442	84.42%
PPAR gamma	-	0.8509	85.09%
Honey bee toxicity	-	0.9061	90.61%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.4744	47.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	91.97%	91.49%
CHEMBL2039	P27338	Monoamine oxidase B	89.91%	92.51%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.45%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.32%	86.33%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 7502
• LOTUS: LTS0104442
• wikiData: Q13427555