4-Pentadecylpyridine

Details

• Internal ID: 80d2edcf-4713-4244-acb2-d9241377b2fa
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: 4-pentadecylpyridine
• InChI: InChI=1S/C20H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18-21-19-17-20/h16-19H,2-15H2,1H3
• InChI Key: AJGIQTUFQSRBDM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₅N
• Molecular Weight: 289.50 g/mol
• Exact Mass: 289.276950121 g/mol
• Topological Polar Surface Area (TPSA): 12.90 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 6.72
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

• 98771-51-8
• DTXSID30552325
• RefChem:100292
• DTXCID60503108
• SCHEMBL6873076

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.8615	86.15%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.3986	39.86%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7124	71.24%
P-glycoprotein inhibitior	-	0.8213	82.13%
P-glycoprotein substrate	-	0.7182	71.82%
CYP3A4 substrate	-	0.6933	69.33%
CYP2C9 substrate	-	0.8253	82.53%
CYP2D6 substrate	-	0.7985	79.85%
CYP3A4 inhibition	-	0.8051	80.51%
CYP2C9 inhibition	-	0.6548	65.48%
CYP2C19 inhibition	-	0.6504	65.04%
CYP2D6 inhibition	-	0.6994	69.94%
CYP1A2 inhibition	+	0.6535	65.35%
CYP2C8 inhibition	+	0.6903	69.03%
CYP inhibitory promiscuity	-	0.5810	58.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5666	56.66%
Eye corrosion	+	0.7864	78.64%
Eye irritation	+	0.7735	77.35%
Skin irritation	+	0.7692	76.92%
Skin corrosion	-	0.7110	71.10%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9135	91.35%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5683	56.83%
skin sensitisation	+	0.6816	68.16%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.8252	82.52%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.8218	82.18%
Acute Oral Toxicity (c)	III	0.7168	71.68%
Estrogen receptor binding	+	0.7795	77.95%
Androgen receptor binding	-	0.6547	65.47%
Thyroid receptor binding	+	0.7349	73.49%
Glucocorticoid receptor binding	-	0.7617	76.17%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7383	73.83%
Honey bee toxicity	-	0.9901	99.01%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.8858	88.58%
Fish aquatic toxicity	+	0.8934	89.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.53%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.27%	92.08%
CHEMBL255	P29275	Adenosine A2b receptor	92.54%	98.59%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.51%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.90%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL240	Q12809	HERG	87.01%	89.76%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	86.75%	90.24%
CHEMBL1907	P15144	Aminopeptidase N	86.18%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	84.86%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	84.23%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.43%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	82.24%	87.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.87%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.75%	94.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.28%	91.81%

Plants that contains it

• Prunus domestica

Cross-Links

• PubChem: 13908515
• LOTUS: LTS0111705
• wikiData: Q82432499