2-Butylpyridine

Details

• Internal ID: dfc7bd1d-607c-4d7d-af98-5c8409b95b46
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: 2-butylpyridine
• InChI: InChI=1S/C9H13N/c1-2-3-6-9-7-4-5-8-10-9/h4-5,7-8H,2-3,6H2,1H3
• InChI Key: ADSOSINJPNKUJK-UHFFFAOYSA-N
• Popularity: 115 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: 2.30
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 5058-19-5
• Pyridine, 2-butyl-
• 2-Butyl-pyridine
• 54XCM5F4F7
• NSC-969
• butylpyridine
• UNII-54XCM5F4F7
• NSC969
• EINECS 225-758-1
• SCHEMBL64052
• DTXSID00198597
• NSC 969
• ADSOSINJPNKUJK-UHFFFAOYSA-N
• AKOS006272770
• AC-7561
• SB54898
• FT-0635525
• A828185
• J-514860
• W-105948
• Q21546972

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.9319	93.19%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.3965	39.65%
OATP2B1 inhibitior	-	0.8685	86.85%
OATP1B1 inhibitior	+	0.9443	94.43%
OATP1B3 inhibitior	+	0.9538	95.38%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8721	87.21%
P-glycoprotein inhibitior	-	0.9935	99.35%
P-glycoprotein substrate	-	0.6773	67.73%
CYP3A4 substrate	-	0.6723	67.23%
CYP2C9 substrate	-	0.6057	60.57%
CYP2D6 substrate	-	0.7086	70.86%
CYP3A4 inhibition	-	0.9701	97.01%
CYP2C9 inhibition	-	0.8346	83.46%
CYP2C19 inhibition	-	0.7254	72.54%
CYP2D6 inhibition	-	0.7792	77.92%
CYP1A2 inhibition	+	0.8084	80.84%
CYP2C8 inhibition	+	0.6219	62.19%
CYP inhibitory promiscuity	-	0.8070	80.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6675	66.75%
Eye corrosion	-	0.5648	56.48%
Eye irritation	+	0.9419	94.19%
Skin irritation	+	0.8330	83.30%
Skin corrosion	-	0.5385	53.85%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.6472	64.72%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.7812	78.12%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6650	66.50%
Acute Oral Toxicity (c)	III	0.4539	45.39%
Estrogen receptor binding	-	0.8602	86.02%
Androgen receptor binding	-	0.8565	85.65%
Thyroid receptor binding	-	0.8054	80.54%
Glucocorticoid receptor binding	-	0.7961	79.61%
Aromatase binding	-	0.8307	83.07%
PPAR gamma	-	0.8460	84.60%
Honey bee toxicity	-	0.9913	99.13%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.6361	63.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.36%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.46%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.13%	94.73%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	83.27%	96.42%
CHEMBL1907	P15144	Aminopeptidase N	83.15%	93.31%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.61%	93.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.40%	96.00%

Plants that contains it

• Mentha arvensis

Cross-Links

• PubChem: 78750
• LOTUS: LTS0073874
• wikiData: Q21546972