Montipyridine

Details

• Internal ID: 35ba8d93-825f-4866-9f55-783cb83b39fa
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-(4-methoxy-2-non-8-enylpyridin-1-ium-1-yl)acetate
• SMILES (Canonical): COC1=CC(=[N+](C=C1)CC(=O)[O-])CCCCCCCC=C
• SMILES (Isomeric): COC1=CC(=[N+](C=C1)CC(=O)[O-])CCCCCCCC=C
• InChI: InChI=1S/C17H25NO3/c1-3-4-5-6-7-8-9-10-15-13-16(21-2)11-12-18(15)14-17(19)20/h3,11-13H,1,4-10,14H2,2H3
• InChI Key: ZIWFPGDHJIFGNS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅NO₃
• Molecular Weight: 291.40 g/mol
• Exact Mass: 291.18344366 g/mol
• Topological Polar Surface Area (TPSA): 53.20 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• CHEMBL443391
• 2-(4-methoxy-2-non-8-enylpyridin-1-ium-1-yl)acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8525	85.25%
Caco-2	+	0.5361	53.61%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9152	91.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8790	87.90%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.8169	81.69%
P-glycoprotein inhibitior	-	0.7876	78.76%
P-glycoprotein substrate	-	0.6817	68.17%
CYP3A4 substrate	+	0.5579	55.79%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8614	86.14%
CYP3A4 inhibition	-	0.8974	89.74%
CYP2C9 inhibition	-	0.8637	86.37%
CYP2C19 inhibition	-	0.8061	80.61%
CYP2D6 inhibition	-	0.6852	68.52%
CYP1A2 inhibition	-	0.7770	77.70%
CYP2C8 inhibition	+	0.4643	46.43%
CYP inhibitory promiscuity	+	0.5322	53.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5946	59.46%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.7392	73.92%
Skin irritation	-	0.7663	76.63%
Skin corrosion	-	0.9414	94.14%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7172	71.72%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8724	87.24%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6150	61.50%
Acute Oral Toxicity (c)	III	0.7047	70.47%
Estrogen receptor binding	+	0.7631	76.31%
Androgen receptor binding	+	0.5562	55.62%
Thyroid receptor binding	+	0.6376	63.76%
Glucocorticoid receptor binding	+	0.7503	75.03%
Aromatase binding	+	0.6392	63.92%
PPAR gamma	+	0.6685	66.85%
Honey bee toxicity	-	0.8689	86.89%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5437	54.37%
Fish aquatic toxicity	+	0.6452	64.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.82%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.75%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.96%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.59%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.11%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.38%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.03%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.57%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	85.38%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.82%	92.08%
CHEMBL1907	P15144	Aminopeptidase N	81.80%	93.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.85%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10062882
• LOTUS: LTS0094831
• wikiData: Q105377607