2-(2-oxopropyl)-3-propan-2-yl-2H-furan-5-one

Details

• Internal ID: b0bc8b98-26c8-49d1-ab2b-20969e30c392
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 2-(2-oxopropyl)-3-propan-2-yl-2H-furan-5-one
• SMILES (Canonical): CC(C)C1=CC(=O)OC1CC(=O)C
• SMILES (Isomeric): CC(C)C1=CC(=O)OC1CC(=O)C
• InChI: InChI=1S/C10H14O3/c1-6(2)8-5-10(12)13-9(8)4-7(3)11/h5-6,9H,4H2,1-3H3
• InChI Key: MFGQIFHXSKAWPR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.5077	50.77%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7063	70.63%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.8476	84.76%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8928	89.28%
P-glycoprotein inhibitior	-	0.9633	96.33%
P-glycoprotein substrate	-	0.8815	88.15%
CYP3A4 substrate	-	0.6358	63.58%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.9047	90.47%
CYP3A4 inhibition	-	0.9157	91.57%
CYP2C9 inhibition	-	0.7976	79.76%
CYP2C19 inhibition	-	0.7482	74.82%
CYP2D6 inhibition	-	0.9556	95.56%
CYP1A2 inhibition	-	0.7637	76.37%
CYP2C8 inhibition	-	0.9855	98.55%
CYP inhibitory promiscuity	-	0.7243	72.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8371	83.71%
Carcinogenicity (trinary)	Non-required	0.4764	47.64%
Eye corrosion	-	0.8458	84.58%
Eye irritation	+	0.8233	82.33%
Skin irritation	-	0.5617	56.17%
Skin corrosion	-	0.8898	88.98%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6525	65.25%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.7209	72.09%
skin sensitisation	+	0.6300	63.00%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.4525	45.25%
Acute Oral Toxicity (c)	III	0.6072	60.72%
Estrogen receptor binding	-	0.9201	92.01%
Androgen receptor binding	-	0.7461	74.61%
Thyroid receptor binding	-	0.8572	85.72%
Glucocorticoid receptor binding	-	0.8269	82.69%
Aromatase binding	-	0.8944	89.44%
PPAR gamma	-	0.8442	84.42%
Honey bee toxicity	-	0.9444	94.44%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9181	91.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.54%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.42%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.63%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.24%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.64%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.14%	89.00%

Plants that contains it

• Dysphania ambrosioides

Cross-Links

• PubChem: 10559336
• LOTUS: LTS0116199
• wikiData: Q105162659