6-Ethyl-4-methoxy-3-methylpyran-2-one

Details

• Internal ID: 8bf1feca-2caf-4df1-b0e6-5d2112463001
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-ethyl-4-methoxy-3-methylpyran-2-one
• SMILES (Canonical): CCC1=CC(=C(C(=O)O1)C)OC
• SMILES (Isomeric): CCC1=CC(=C(C(=O)O1)C)OC
• InChI: InChI=1S/C9H12O3/c1-4-7-5-8(11-3)6(2)9(10)12-7/h5H,4H2,1-3H3
• InChI Key: HNMQDFMUEKXHGH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₃
• Molecular Weight: 168.19 g/mol
• Exact Mass: 168.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.8433	84.33%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8515	85.15%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9101	91.01%
OATP1B3 inhibitior	+	0.9770	97.70%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9129	91.29%
P-glycoprotein inhibitior	-	0.9356	93.56%
P-glycoprotein substrate	-	0.9301	93.01%
CYP3A4 substrate	-	0.6440	64.40%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.9725	97.25%
CYP2C9 inhibition	-	0.9010	90.10%
CYP2C19 inhibition	+	0.5634	56.34%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	+	0.5874	58.74%
CYP2C8 inhibition	-	0.8810	88.10%
CYP inhibitory promiscuity	-	0.5671	56.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8213	82.13%
Carcinogenicity (trinary)	Non-required	0.6403	64.03%
Eye corrosion	-	0.7551	75.51%
Eye irritation	+	0.8000	80.00%
Skin irritation	-	0.7276	72.76%
Skin corrosion	-	0.9755	97.55%
Ames mutagenesis	-	0.6838	68.38%
Human Ether-a-go-go-Related Gene inhibition	-	0.6666	66.66%
Micronuclear	-	0.5682	56.82%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.8343	83.43%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.7904	79.04%
Acute Oral Toxicity (c)	III	0.7653	76.53%
Estrogen receptor binding	-	0.8824	88.24%
Androgen receptor binding	-	0.7414	74.14%
Thyroid receptor binding	-	0.7695	76.95%
Glucocorticoid receptor binding	-	0.8543	85.43%
Aromatase binding	-	0.6676	66.76%
PPAR gamma	-	0.7737	77.37%
Honey bee toxicity	-	0.8752	87.52%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.6777	67.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.75%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.52%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.97%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.98%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.36%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.73%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.47%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.56%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	80.70%	94.73%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 10464705
• LOTUS: LTS0167289
• wikiData: Q105030947