N-[2-(2,4-dimethoxyphenyl)ethenyl]pyridine-3-carboxamide

Details

• Internal ID: 04dddec0-d0fd-4ddd-b037-7850c818a3c1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: N-[2-(2,4-dimethoxyphenyl)ethenyl]pyridine-3-carboxamide
• InChI: InChI=1S/C16H16N2O3/c1-20-14-6-5-12(15(10-14)21-2)7-9-18-16(19)13-4-3-8-17-11-13/h3-11H,1-2H3,(H,18,19)
• InChI Key: OXXAVEWPQAMVRR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆N₂O₃
• Molecular Weight: 284.31 g/mol
• Exact Mass: 284.11609238 g/mol
• Topological Polar Surface Area (TPSA): 60.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.7856	78.56%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8345	83.45%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.9056	90.56%
OATP1B3 inhibitior	+	0.9665	96.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7687	76.87%
P-glycoprotein inhibitior	-	0.6359	63.59%
P-glycoprotein substrate	-	0.7657	76.57%
CYP3A4 substrate	-	0.5098	50.98%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8505	85.05%
CYP3A4 inhibition	+	0.6405	64.05%
CYP2C9 inhibition	-	0.8614	86.14%
CYP2C19 inhibition	-	0.5958	59.58%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	+	0.8979	89.79%
CYP2C8 inhibition	+	0.7879	78.79%
CYP inhibitory promiscuity	+	0.8326	83.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4861	48.61%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.7916	79.16%
Skin irritation	-	0.8870	88.70%
Skin corrosion	-	0.9781	97.81%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6675	66.75%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.9393	93.93%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7658	76.58%
Acute Oral Toxicity (c)	III	0.5732	57.32%
Estrogen receptor binding	+	0.6844	68.44%
Androgen receptor binding	-	0.5301	53.01%
Thyroid receptor binding	+	0.5731	57.31%
Glucocorticoid receptor binding	-	0.5264	52.64%
Aromatase binding	+	0.7760	77.60%
PPAR gamma	-	0.6583	65.83%
Honey bee toxicity	-	0.9216	92.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.3902	39.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.96%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.93%	96.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	95.91%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.58%	81.11%
CHEMBL2535	P11166	Glucose transporter	94.86%	98.75%
CHEMBL4208	P20618	Proteasome component C5	93.87%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.76%	86.33%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	92.71%	96.47%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.08%	91.07%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.72%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.27%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.82%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.26%	94.73%
CHEMBL1255126	O15151	Protein Mdm4	80.92%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85548477
• LOTUS: LTS0233799
• wikiData: Q105203015