methyl 2-[(7-hydroxy-4,6-dimethyl-1-oxo-3H-2-benzouran-5-yl)oxy]acetate

Details

• Internal ID: 881cfea9-62b2-4e1f-a7ef-a97c81b4c5b5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenoxyacetic acid derivatives
• IUPAC Name: methyl 2-[(7-hydroxy-4,6-dimethyl-1-oxo-3H-2-benzofuran-5-yl)oxy]acetate
• InChI: InChI=1S/C13H14O6/c1-6-8-4-19-13(16)10(8)11(15)7(2)12(6)18-5-9(14)17-3/h15H,4-5H2,1-3H3
• InChI Key: CLFMAKJGFJKLEY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₆
• Molecular Weight: 266.25 g/mol
• Exact Mass: 266.07903816 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.23
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9538	95.38%
Caco-2	+	0.8460	84.60%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7135	71.35%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9242	92.42%
OATP1B3 inhibitior	+	0.9253	92.53%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7822	78.22%
P-glycoprotein inhibitior	-	0.8977	89.77%
P-glycoprotein substrate	-	0.8714	87.14%
CYP3A4 substrate	+	0.5185	51.85%
CYP2C9 substrate	+	0.7842	78.42%
CYP2D6 substrate	-	0.8762	87.62%
CYP3A4 inhibition	-	0.8973	89.73%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.6118	61.18%
CYP2D6 inhibition	-	0.9631	96.31%
CYP1A2 inhibition	-	0.6050	60.50%
CYP2C8 inhibition	-	0.8018	80.18%
CYP inhibitory promiscuity	-	0.7222	72.22%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5736	57.36%
Eye corrosion	-	0.9837	98.37%
Eye irritation	+	0.8465	84.65%
Skin irritation	-	0.8322	83.22%
Skin corrosion	-	0.9596	95.96%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6675	66.75%
Micronuclear	-	0.6719	67.19%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	-	0.7533	75.33%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6294	62.94%
Acute Oral Toxicity (c)	I	0.3314	33.14%
Estrogen receptor binding	+	0.5651	56.51%
Androgen receptor binding	-	0.5318	53.18%
Thyroid receptor binding	-	0.6793	67.93%
Glucocorticoid receptor binding	+	0.5836	58.36%
Aromatase binding	-	0.5424	54.24%
PPAR gamma	+	0.5828	58.28%
Honey bee toxicity	-	0.9591	95.91%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8795	87.95%

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	97.96%	91.11%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	95.69%	98.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.18%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.03%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.38%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.92%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.95%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.64%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.83%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.64%	89.00%
CHEMBL2535	P11166	Glucose transporter	83.50%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.31%	96.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.76%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	81.45%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.10%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588416
• LOTUS: LTS0245168
• wikiData: Q103817834