4-Methoxy-6-methyl-5-(3-oxobutyl)-2h-pyran-2-one

Details

• Internal ID: 2d947479-cfe9-4fb6-82ba-b961fe3c7426
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-6-methyl-5-(3-oxobutyl)pyran-2-one
• InChI: InChI=1S/C11H14O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h6H,4-5H2,1-3H3
• InChI Key: SPHSLZLAACRRDR-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• CHEMBL4453041

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9583	95.83%
Caco-2	+	0.8301	83.01%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8137	81.37%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8790	87.90%
P-glycoprotein inhibitior	-	0.9499	94.99%
P-glycoprotein substrate	-	0.8942	89.42%
CYP3A4 substrate	-	0.5695	56.95%
CYP2C9 substrate	+	0.6201	62.01%
CYP2D6 substrate	-	0.8581	85.81%
CYP3A4 inhibition	-	0.9004	90.04%
CYP2C9 inhibition	-	0.8907	89.07%
CYP2C19 inhibition	-	0.6913	69.13%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	+	0.5270	52.70%
CYP2C8 inhibition	-	0.7957	79.57%
CYP inhibitory promiscuity	-	0.8595	85.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7201	72.01%
Eye corrosion	-	0.9539	95.39%
Eye irritation	+	0.6536	65.36%
Skin irritation	-	0.8081	80.81%
Skin corrosion	-	0.9504	95.04%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5897	58.97%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8941	89.41%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.7528	75.28%
Acute Oral Toxicity (c)	III	0.6943	69.43%
Estrogen receptor binding	-	0.8138	81.38%
Androgen receptor binding	-	0.6413	64.13%
Thyroid receptor binding	-	0.8601	86.01%
Glucocorticoid receptor binding	-	0.6634	66.34%
Aromatase binding	-	0.8054	80.54%
PPAR gamma	-	0.5839	58.39%
Honey bee toxicity	-	0.9161	91.61%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8906	89.06%

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	95.99%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.92%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.06%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.64%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.25%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.14%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.08%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.29%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.06%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.68%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.59%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.31%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.27%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.55%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.20%	86.92%
CHEMBL2535	P11166	Glucose transporter	81.86%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.07%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102367320
• LOTUS: LTS0106176
• wikiData: Q77386822