3-ethoxy-4-(hydroxymethyl)-7-methoxy-6-methyl-3H-2-benzofuran-1-one

Details

• Internal ID: 3944b717-6be9-4916-bf4c-1dd4a39329af
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 3-ethoxy-4-(hydroxymethyl)-7-methoxy-6-methyl-3H-2-benzofuran-1-one
• InChI: InChI=1S/C13H16O5/c1-4-17-13-9-8(6-14)5-7(2)11(16-3)10(9)12(15)18-13/h5,13-14H,4,6H2,1-3H3
• InChI Key: AMAZDBQIKMPPIW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	+	0.6423	64.23%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6327	63.27%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9119	91.19%
OATP1B3 inhibitior	+	0.9630	96.30%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8638	86.38%
P-glycoprotein inhibitior	-	0.8577	85.77%
P-glycoprotein substrate	-	0.9105	91.05%
CYP3A4 substrate	+	0.5323	53.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8477	84.77%
CYP3A4 inhibition	-	0.8708	87.08%
CYP2C9 inhibition	+	0.5991	59.91%
CYP2C19 inhibition	+	0.6871	68.71%
CYP2D6 inhibition	-	0.9600	96.00%
CYP1A2 inhibition	+	0.7495	74.95%
CYP2C8 inhibition	-	0.7861	78.61%
CYP inhibitory promiscuity	+	0.5697	56.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5818	58.18%
Eye corrosion	-	0.9733	97.33%
Eye irritation	-	0.5408	54.08%
Skin irritation	-	0.8078	80.78%
Skin corrosion	-	0.9708	97.08%
Ames mutagenesis	+	0.5146	51.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6663	66.63%
Micronuclear	-	0.5841	58.41%
Hepatotoxicity	-	0.5590	55.90%
skin sensitisation	-	0.6914	69.14%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5657	56.57%
Acute Oral Toxicity (c)	III	0.5342	53.42%
Estrogen receptor binding	+	0.6280	62.80%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5173	51.73%
Glucocorticoid receptor binding	+	0.5664	56.64%
Aromatase binding	-	0.6714	67.14%
PPAR gamma	+	0.5177	51.77%
Honey bee toxicity	-	0.8769	87.69%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8348	83.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.15%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.55%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.68%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.58%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	90.24%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.40%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.49%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.20%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	87.01%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.28%	99.17%
CHEMBL4530	P00488	Coagulation factor XIII	81.81%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.84%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.53%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13386149
• LOTUS: LTS0266571
• wikiData: Q104914495