N-[2-(4-methoxyphenyl)ethenyl]-N,3-dimethylbut-2-enamide

Details

• Internal ID: 51f896d9-3a97-468f-b915-12996f501a8b
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: N-[2-(4-methoxyphenyl)ethenyl]-N,3-dimethylbut-2-enamide
• InChI: InChI=1S/C15H19NO2/c1-12(2)11-15(17)16(3)10-9-13-5-7-14(18-4)8-6-13/h5-11H,1-4H3
• InChI Key: HGIHMIZWOBJXGP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉NO₂
• Molecular Weight: 245.32 g/mol
• Exact Mass: 245.141578849 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.9410	94.10%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8126	81.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9487	94.87%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6281	62.81%
P-glycoprotein inhibitior	-	0.7585	75.85%
P-glycoprotein substrate	-	0.9183	91.83%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5916	59.16%
CYP2D6 substrate	-	0.8722	87.22%
CYP3A4 inhibition	-	0.5246	52.46%
CYP2C9 inhibition	-	0.8378	83.78%
CYP2C19 inhibition	-	0.7648	76.48%
CYP2D6 inhibition	-	0.9488	94.88%
CYP1A2 inhibition	+	0.7159	71.59%
CYP2C8 inhibition	-	0.9052	90.52%
CYP inhibitory promiscuity	+	0.6477	64.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7038	70.38%
Carcinogenicity (trinary)	Non-required	0.5282	52.82%
Eye corrosion	-	0.9349	93.49%
Eye irritation	-	0.4831	48.31%
Skin irritation	-	0.7439	74.39%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6478	64.78%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6467	64.67%
skin sensitisation	-	0.8547	85.47%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6796	67.96%
Estrogen receptor binding	+	0.7839	78.39%
Androgen receptor binding	+	0.6979	69.79%
Thyroid receptor binding	-	0.5557	55.57%
Glucocorticoid receptor binding	+	0.6726	67.26%
Aromatase binding	+	0.8209	82.09%
PPAR gamma	-	0.6235	62.35%
Honey bee toxicity	-	0.9073	90.73%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8124	81.24%

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	95.84%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.42%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.19%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.10%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.73%	99.17%
CHEMBL4208	P20618	Proteasome component C5	86.69%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.36%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.57%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.05%	86.33%

Plants that contains it

• Glycosmis macrophylla

Cross-Links

• PubChem: 162988827
• LOTUS: LTS0077542
• wikiData: Q105027767