Ethyl 3-(4-hydroxy-1-benzofuran-5-yl)propanoate

Details

• Internal ID: 61ee04c1-e40f-4820-b2b1-057883dad922
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: ethyl 3-(4-hydroxy-1-benzofuran-5-yl)propanoate
• InChI: InChI=1S/C13H14O4/c1-2-16-12(14)6-4-9-3-5-11-10(13(9)15)7-8-17-11/h3,5,7-8,15H,2,4,6H2,1H3
• InChI Key: YFBKETOOUCGSLU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 4
• 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	+	0.9918	99.18%
Caco-2	+	0.6228	62.28%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8406	84.06%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8545	85.45%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8456	84.56%
P-glycoprotein inhibitior	-	0.9424	94.24%
P-glycoprotein substrate	-	0.9045	90.45%
CYP3A4 substrate	+	0.5285	52.85%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.7914	79.14%
CYP3A4 inhibition	-	0.8255	82.55%
CYP2C9 inhibition	-	0.5192	51.92%
CYP2C19 inhibition	+	0.7805	78.05%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	+	0.7628	76.28%
CYP2C8 inhibition	+	0.5510	55.10%
CYP inhibitory promiscuity	-	0.5058	50.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6142	61.42%
Eye corrosion	-	0.9896	98.96%
Eye irritation	+	0.7015	70.15%
Skin irritation	-	0.7946	79.46%
Skin corrosion	-	0.9637	96.37%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4505	45.05%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	+	0.5409	54.09%
skin sensitisation	-	0.8423	84.23%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.9118	91.18%
Acute Oral Toxicity (c)	III	0.5798	57.98%
Estrogen receptor binding	+	0.8834	88.34%
Androgen receptor binding	-	0.5101	51.01%
Thyroid receptor binding	-	0.7185	71.85%
Glucocorticoid receptor binding	+	0.6857	68.57%
Aromatase binding	-	0.4894	48.94%
PPAR gamma	+	0.5463	54.63%
Honey bee toxicity	-	0.8964	89.64%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	+	0.9871	98.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.79%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	91.38%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	91.27%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.23%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.12%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.55%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.71%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.66%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.03%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.16%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.42%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.37%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.64%	89.62%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.32%	93.65%

Plants that contains it

• Cullen corylifolium

Cross-Links

• PubChem: 162979578
• LOTUS: LTS0225612
• wikiData: Q105347491