Ethanone, 1-(4,6-dimethoxy-2-benzofuranyl)-

Details

• Internal ID: 6271ab7f-2f76-4114-a8d9-e2f746d9fc0b
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 1-(4,6-dimethoxy-1-benzofuran-2-yl)ethanone
• InChI: InChI=1S/C12H12O4/c1-7(13)10-6-9-11(15-3)4-8(14-2)5-12(9)16-10/h4-6H,1-3H3
• InChI Key: LJVDARVSEIAXKH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.07355886 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• Ethanone, 1-(4,6-dimethoxy-2-benzofuranyl)-
• 97094-17-2
• DTXSID30242698
• RefChem:138354
• DTXCID60165189
• 1-(4,6-dimethoxy-1-benzofuran-2-yl)ethanone
• 1-(4,6-Dimethoxybenzofuran-2-yl)ethanone
• 1-(4,6-dimethoxy-1-benzofuran-2-yl)ethan-1-one
• SCHEMBL4600109
• LJVDARVSEIAXKH-UHFFFAOYSA-N
• AKOS014764127
• DA-31109
• 1-(4,6-Dimethoxybenzofuran-2-yl)-ethanone
• 1-(4,6-Dimethoxybenzofuran-2-yl)ethan-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.5803	58.03%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5753	57.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9696	96.96%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6115	61.15%
P-glycoprotein inhibitior	-	0.8660	86.60%
P-glycoprotein substrate	-	0.8677	86.77%
CYP3A4 substrate	-	0.5742	57.42%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.7575	75.75%
CYP3A4 inhibition	-	0.5852	58.52%
CYP2C9 inhibition	-	0.9454	94.54%
CYP2C19 inhibition	+	0.5670	56.70%
CYP2D6 inhibition	-	0.7817	78.17%
CYP1A2 inhibition	+	0.9202	92.02%
CYP2C8 inhibition	-	0.7178	71.78%
CYP inhibitory promiscuity	+	0.5628	56.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9219	92.19%
Carcinogenicity (trinary)	Warning	0.4627	46.27%
Eye corrosion	-	0.8746	87.46%
Eye irritation	+	0.9287	92.87%
Skin irritation	-	0.7316	73.16%
Skin corrosion	-	0.9880	98.80%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5528	55.28%
Micronuclear	+	0.7074	70.74%
Hepatotoxicity	-	0.6635	66.35%
skin sensitisation	-	0.8169	81.69%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8595	85.95%
Acute Oral Toxicity (c)	II	0.5961	59.61%
Estrogen receptor binding	+	0.6210	62.10%
Androgen receptor binding	+	0.5915	59.15%
Thyroid receptor binding	-	0.8010	80.10%
Glucocorticoid receptor binding	-	0.6423	64.23%
Aromatase binding	+	0.7401	74.01%
PPAR gamma	-	0.5813	58.13%
Honey bee toxicity	-	0.9006	90.06%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6449	64.49%
Fish aquatic toxicity	+	0.8214	82.14%

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	93.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.70%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.28%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.25%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.08%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.90%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.78%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.68%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.93%	96.95%
CHEMBL2535	P11166	Glucose transporter	83.94%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	83.46%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.70%	92.62%

Plants that contains it

• Calea jamaicensis

Cross-Links

• PubChem: 178929
• LOTUS: LTS0222883
• wikiData: Q83126505