(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-phenylethyl)prop-2-enamide

Details

• Internal ID: 00ba5ae9-6746-4d86-8191-92c27e1f758e
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-phenylethyl)prop-2-enamide
• InChI: InChI=1S/C19H19NO3/c1-20(12-11-15-5-3-2-4-6-15)19(21)10-8-16-7-9-17-18(13-16)23-14-22-17/h2-10,13H,11-12,14H2,1H3/b10-8+
• InChI Key: CKWMAIZEPIAPQY-CSKARUKUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₉NO₃
• Molecular Weight: 309.40 g/mol
• Exact Mass: 309.13649347 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.8284	82.84%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5450	54.50%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9004	90.04%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8746	87.46%
P-glycoprotein inhibitior	-	0.5559	55.59%
P-glycoprotein substrate	-	0.8150	81.50%
CYP3A4 substrate	+	0.5374	53.74%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8389	83.89%
CYP3A4 inhibition	+	0.5150	51.50%
CYP2C9 inhibition	-	0.6462	64.62%
CYP2C19 inhibition	-	0.5358	53.58%
CYP2D6 inhibition	+	0.7898	78.98%
CYP1A2 inhibition	+	0.7019	70.19%
CYP2C8 inhibition	-	0.7024	70.24%
CYP inhibitory promiscuity	+	0.6676	66.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5454	54.54%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9388	93.88%
Skin irritation	-	0.7093	70.93%
Skin corrosion	-	0.8927	89.27%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8118	81.18%
Micronuclear	-	0.5026	50.26%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8003	80.03%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8342	83.42%
Acute Oral Toxicity (c)	III	0.5917	59.17%
Estrogen receptor binding	+	0.9589	95.89%
Androgen receptor binding	+	0.9403	94.03%
Thyroid receptor binding	-	0.4929	49.29%
Glucocorticoid receptor binding	+	0.7240	72.40%
Aromatase binding	+	0.8649	86.49%
PPAR gamma	-	0.7441	74.41%
Honey bee toxicity	-	0.8753	87.53%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9110	91.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.95%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.12%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.05%	91.11%
CHEMBL240	Q12809	HERG	95.09%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.22%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.45%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.82%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.19%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.91%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.18%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.04%	95.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.72%	96.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.79%	96.77%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	84.21%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.71%	92.62%
CHEMBL5028	O14672	ADAM10	80.29%	97.50%

Plants that contains it

• Esenbeckia leiocarpa

Cross-Links

• PubChem: 14605146
• LOTUS: LTS0241452
• wikiData: Q104962970