3-Methyl-2-(2-oxopropyl)furan

Details

• Internal ID: 968896b0-36db-4467-a507-ef098122b2fb
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 1-(3-methylfuran-2-yl)propan-2-one
• SMILES (Canonical): CC1=C(OC=C1)CC(=O)C
• SMILES (Isomeric): CC1=C(OC=C1)CC(=O)C
• InChI: InChI=1S/C8H10O2/c1-6-3-4-10-8(6)5-7(2)9/h3-4H,5H2,1-2H3
• InChI Key: XVFFSHOUXDIMLE-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₂
• Molecular Weight: 138.16 g/mol
• Exact Mass: 138.068079557 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 1-(3-methylfuran-2-yl)propan-2-one
• 87773-62-4
• SCHEMBL21858123
• DTXSID60337980
• XVFFSHOUXDIMLE-UHFFFAOYSA-N
• 1-(3-Methyl-2-furyl)acetone #
• 3-methyl-2-(2-oxopropyl) furan
• J3.509.223D
• EN300-1855881

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.7572	75.72%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6595	65.95%
OATP2B1 inhibitior	-	0.8633	86.33%
OATP1B1 inhibitior	+	0.9582	95.82%
OATP1B3 inhibitior	+	0.9654	96.54%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8732	87.32%
P-glycoprotein inhibitior	-	0.9712	97.12%
P-glycoprotein substrate	-	0.9701	97.01%
CYP3A4 substrate	-	0.6633	66.33%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.7337	73.37%
CYP3A4 inhibition	-	0.9409	94.09%
CYP2C9 inhibition	-	0.8723	87.23%
CYP2C19 inhibition	-	0.5834	58.34%
CYP2D6 inhibition	-	0.9279	92.79%
CYP1A2 inhibition	+	0.6286	62.86%
CYP2C8 inhibition	-	0.9435	94.35%
CYP inhibitory promiscuity	-	0.6671	66.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5133	51.33%
Eye corrosion	+	0.5258	52.58%
Eye irritation	+	0.9589	95.89%
Skin irritation	+	0.6226	62.26%
Skin corrosion	-	0.9058	90.58%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6452	64.52%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	+	0.7819	78.19%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.6185	61.85%
Acute Oral Toxicity (c)	II	0.5594	55.94%
Estrogen receptor binding	-	0.9768	97.68%
Androgen receptor binding	-	0.8651	86.51%
Thyroid receptor binding	-	0.8976	89.76%
Glucocorticoid receptor binding	-	0.9247	92.47%
Aromatase binding	-	0.8561	85.61%
PPAR gamma	-	0.7784	77.84%
Honey bee toxicity	-	0.9829	98.29%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.6903	69.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	92.20%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.23%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.89%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.68%	96.09%
CHEMBL4208	P20618	Proteasome component C5	80.93%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.33%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.25%	95.56%

Plants that contains it

• Euphorbia hirta

Cross-Links

• PubChem: 545772
• NPASS: NPC166347
• LOTUS: LTS0141992
• wikiData: Q81977510