4-Butylpyridine

Details

• Internal ID: 20d42ce2-8285-4125-8be1-822494532833
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: 4-butylpyridine
• SMILES (Canonical): CCCCC1=CC=NC=C1
• SMILES (Isomeric): CCCCC1=CC=NC=C1
• InChI: InChI=1S/C9H13N/c1-2-3-4-9-5-7-10-8-6-9/h5-8H,2-4H2,1H3
• InChI Key: LWMDPZVQAMQFOC-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃N
• Molecular Weight: 135.21 g/mol
• Exact Mass: 135.104799419 g/mol
• Topological Polar Surface Area (TPSA): 12.90 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 5335-75-1
• Pyridine, 4-butyl-
• 4-Butyl pyridine
• UNII-84YCH4G36W
• 84YCH4G36W
• Pyridine, 4-n-butyl
• NSC-970
• DTXSID60201511
• NSC 970
• RefChem:98258
• DTXCID90124002
• LWMDPZVQAMQFOC-UHFFFAOYSA-N
• MFCD00129015
• 4-butyl-pyridine
• 4-n-butylpyridine
• NSC970
• SCHEMBL294392
• SCHEMBL346623
• SCHEMBL1447729
• SCHEMBL1447730
• SCHEMBL2252883
• SCHEMBL8183978
• SCHEMBL27533246
• SCHEMBL27577717
• AKOS006273588
• BL000376
• DS-18604
• SY108208
• CS-0186972
• F229043
• Q27269564

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.9631	96.31%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.3921	39.21%
OATP2B1 inhibitior	-	0.8707	87.07%
OATP1B1 inhibitior	+	0.9049	90.49%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8413	84.13%
P-glycoprotein inhibitior	-	0.9898	98.98%
P-glycoprotein substrate	-	0.7398	73.98%
CYP3A4 substrate	-	0.7372	73.72%
CYP2C9 substrate	-	0.8253	82.53%
CYP2D6 substrate	-	0.7985	79.85%
CYP3A4 inhibition	-	0.8241	82.41%
CYP2C9 inhibition	-	0.7257	72.57%
CYP2C19 inhibition	-	0.6945	69.45%
CYP2D6 inhibition	-	0.7494	74.94%
CYP1A2 inhibition	+	0.6950	69.50%
CYP2C8 inhibition	+	0.6747	67.47%
CYP inhibitory promiscuity	-	0.6560	65.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5261	52.61%
Eye corrosion	+	0.7430	74.30%
Eye irritation	+	0.9815	98.15%
Skin irritation	+	0.8713	87.13%
Skin corrosion	-	0.6473	64.73%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6539	65.39%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.7861	78.61%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.8590	85.90%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.8516	85.16%
Acute Oral Toxicity (c)	III	0.4678	46.78%
Estrogen receptor binding	-	0.8647	86.47%
Androgen receptor binding	-	0.7672	76.72%
Thyroid receptor binding	-	0.8087	80.87%
Glucocorticoid receptor binding	-	0.8500	85.00%
Aromatase binding	-	0.8082	80.82%
PPAR gamma	-	0.9162	91.62%
Honey bee toxicity	-	0.9905	99.05%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	-	0.5217	52.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.73%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	94.62%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.83%	85.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.40%	97.25%
CHEMBL1907	P15144	Aminopeptidase N	84.31%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	82.09%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	81.58%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.85%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.85%	100.00%
CHEMBL2039	P27338	Monoamine oxidase B	80.27%	92.51%

Plants that contains it

• Mentha arvensis

Cross-Links

• PubChem: 138459
• LOTUS: LTS0033994
• wikiData: Q27269564