Lkjljgmbgvajeg-uhfffaoysa-

Details

• Internal ID: 19d0d9b5-092b-40aa-bfc3-d907c49fd482
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: methyl 2-(4-oxopyran-3-yl)acetate
• SMILES (Canonical): COC(=O)CC1=COC=CC1=O
• SMILES (Isomeric): COC(=O)CC1=COC=CC1=O
• InChI: InChI=1S/C8H8O4/c1-11-8(10)4-6-5-12-3-2-7(6)9/h2-3,5H,4H2,1H3
• InChI Key: LKJLJGMBGVAJEG-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈O₄
• Molecular Weight: 168.15 g/mol
• Exact Mass: 168.04225873 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.36
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• methyl-4-oxo-4h-pyran-3-acetate
• InChI=1/C8H8O4/c1-11-8(10)4-6-5-12-3-2-7(6)9/h2-3,5H,4H2,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9749	97.49%
Caco-2	+	0.5442	54.42%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8183	81.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8444	84.44%
OATP1B3 inhibitior	+	0.9800	98.00%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9185	91.85%
P-glycoprotein inhibitior	-	0.9775	97.75%
P-glycoprotein substrate	-	0.9294	92.94%
CYP3A4 substrate	-	0.6012	60.12%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.8439	84.39%
CYP3A4 inhibition	-	0.9250	92.50%
CYP2C9 inhibition	-	0.8911	89.11%
CYP2C19 inhibition	-	0.5639	56.39%
CYP2D6 inhibition	-	0.9249	92.49%
CYP1A2 inhibition	+	0.5247	52.47%
CYP2C8 inhibition	-	0.9177	91.77%
CYP inhibitory promiscuity	-	0.7719	77.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8513	85.13%
Carcinogenicity (trinary)	Non-required	0.7004	70.04%
Eye corrosion	-	0.7813	78.13%
Eye irritation	+	0.9742	97.42%
Skin irritation	-	0.6459	64.59%
Skin corrosion	-	0.9505	95.05%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6470	64.70%
Micronuclear	-	0.5482	54.82%
Hepatotoxicity	+	0.6529	65.29%
skin sensitisation	-	0.9130	91.30%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.6621	66.21%
Acute Oral Toxicity (c)	III	0.7152	71.52%
Estrogen receptor binding	-	0.9401	94.01%
Androgen receptor binding	-	0.8126	81.26%
Thyroid receptor binding	-	0.9138	91.38%
Glucocorticoid receptor binding	-	0.8811	88.11%
Aromatase binding	-	0.8751	87.51%
PPAR gamma	-	0.8699	86.99%
Honey bee toxicity	-	0.9800	98.00%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8161	81.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.76%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.80%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.16%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.21%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.63%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.40%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.66%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.77%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.39%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.90%	99.17%
CHEMBL4208	P20618	Proteasome component C5	81.00%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.68%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10678672
• LOTUS: LTS0123812
• wikiData: Q105153075