3-(4-methoxy-2-oxo-2H-pyran-6-yl)-propanoic acid

Details

• Internal ID: c7701a5b-6dec-464d-9c1c-58d386012779
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 3-(4-methoxy-6-oxopyran-2-yl)propanoic acid
• InChI: InChI=1S/C9H10O5/c1-13-7-4-6(2-3-8(10)11)14-9(12)5-7/h4-5H,2-3H2,1H3,(H,10,11)
• InChI Key: ANMIXQYGZDPTLJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₅
• Molecular Weight: 198.17 g/mol
• Exact Mass: 198.05282342 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.67
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• ACon1_001779
• BDBM50428357
• NCGC00180151-01
• 3-(4-methoxy-2-oxo-2H-pyran-6-yl)-propanoic acid
• BRD-K96439574-001-01-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9353	93.53%
Caco-2	+	0.7371	73.71%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8875	88.75%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.8823	88.23%
OATP1B3 inhibitior	+	0.9602	96.02%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8956	89.56%
P-glycoprotein inhibitior	-	0.9685	96.85%
P-glycoprotein substrate	-	0.9619	96.19%
CYP3A4 substrate	-	0.6343	63.43%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.8821	88.21%
CYP3A4 inhibition	-	0.9283	92.83%
CYP2C9 inhibition	-	0.9636	96.36%
CYP2C19 inhibition	-	0.8513	85.13%
CYP2D6 inhibition	-	0.9405	94.05%
CYP1A2 inhibition	-	0.8495	84.95%
CYP2C8 inhibition	-	0.8953	89.53%
CYP inhibitory promiscuity	-	0.9656	96.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8615	86.15%
Carcinogenicity (trinary)	Non-required	0.6552	65.52%
Eye corrosion	-	0.8940	89.40%
Eye irritation	+	0.9458	94.58%
Skin irritation	-	0.6110	61.10%
Skin corrosion	-	0.8944	89.44%
Ames mutagenesis	-	0.7737	77.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6197	61.97%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	-	0.9478	94.78%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7656	76.56%
Acute Oral Toxicity (c)	III	0.7718	77.18%
Estrogen receptor binding	-	0.7756	77.56%
Androgen receptor binding	+	0.5247	52.47%
Thyroid receptor binding	-	0.8489	84.89%
Glucocorticoid receptor binding	-	0.6209	62.09%
Aromatase binding	-	0.7978	79.78%
PPAR gamma	-	0.5259	52.59%
Honey bee toxicity	-	0.9669	96.69%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.7871	78.71%

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	96.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.30%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.52%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.25%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.92%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.59%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.88%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.72%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.26%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.48%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.62%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.12%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.79%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.51%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24123426
• LOTUS: LTS0262519
• wikiData: Q104085486