N-(2-aminoethyl)-3-(4-methoxyphenyl)prop-2-enamide

Details

• Internal ID: 0e521031-7e3b-497c-8378-c5f420f0acd5
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: N-(2-aminoethyl)-3-(4-methoxyphenyl)prop-2-enamide
• InChI: InChI=1S/C12H16N2O2/c1-16-11-5-2-10(3-6-11)4-7-12(15)14-9-8-13/h2-7H,8-9,13H2,1H3,(H,14,15)
• InChI Key: OEKQOOXZEPCVGM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆N₂O₂
• Molecular Weight: 220.27 g/mol
• Exact Mass: 220.121177757 g/mol
• Topological Polar Surface Area (TPSA): 64.40 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8445	84.45%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6748	67.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9498	94.98%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7431	74.31%
P-glycoprotein inhibitior	-	0.9706	97.06%
P-glycoprotein substrate	-	0.7231	72.31%
CYP3A4 substrate	-	0.5961	59.61%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.7597	75.97%
CYP3A4 inhibition	-	0.6225	62.25%
CYP2C9 inhibition	-	0.8942	89.42%
CYP2C19 inhibition	-	0.8215	82.15%
CYP2D6 inhibition	-	0.8804	88.04%
CYP1A2 inhibition	-	0.7011	70.11%
CYP2C8 inhibition	-	0.6459	64.59%
CYP inhibitory promiscuity	-	0.8761	87.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6554	65.54%
Carcinogenicity (trinary)	Non-required	0.5712	57.12%
Eye corrosion	-	0.9359	93.59%
Eye irritation	-	0.8763	87.63%
Skin irritation	-	0.6858	68.58%
Skin corrosion	-	0.9156	91.56%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4308	43.08%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8828	88.28%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8099	80.99%
Acute Oral Toxicity (c)	III	0.7333	73.33%
Estrogen receptor binding	-	0.4889	48.89%
Androgen receptor binding	+	0.6689	66.89%
Thyroid receptor binding	-	0.5434	54.34%
Glucocorticoid receptor binding	-	0.5116	51.16%
Aromatase binding	+	0.8210	82.10%
PPAR gamma	-	0.6075	60.75%
Honey bee toxicity	-	0.9715	97.15%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.9183	91.83%

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%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.29%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.40%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	93.86%	90.17%
CHEMBL4208	P20618	Proteasome component C5	93.33%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.41%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.82%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.04%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.49%	86.33%
CHEMBL3959	P16083	Quinone reductase 2	84.99%	89.49%
CHEMBL2581	P07339	Cathepsin D	82.67%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.14%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.39%	94.33%

Plants that contains it

• Nicotiana glauca

Cross-Links

• PubChem: 85437218
• LOTUS: LTS0095106
• wikiData: Q105190342