2-Butyrylfuran

Details

• Internal ID: 6f693a96-6a99-4b4f-9c4c-bb142e13f549
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-(furan-2-yl)butan-1-one
• SMILES (Canonical): CCCC(=O)C1=CC=CO1
• SMILES (Isomeric): CCCC(=O)C1=CC=CO1
• InChI: InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3
• InChI Key: GONWJZJNVDRECJ-UHFFFAOYSA-N
• Popularity: 16 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: 1.30
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 1-(furan-2-yl)butan-1-one
• 2-Butyrylfuran
• 1-(2-furyl)butan-1-one
• 2-Butanoylfuran
• 1-(2-furanyl)-1-butanone
• Furyl n-propyl ketone
• 2-Furyl propyl ketone
• 1-Butanone, 1-(2-furanyl)-
• FEMA No. 4083
• 1-Butanone, 1-(2-furyl)-
• 1-(2-Furanil)butanone
• 1-(2-Furyl)-1-butanone
• 6S59MOW77W
• NSC-21612
• UNII-6S59MOW77W
• NSC21612
• Propyl furyl ketone
• 1(2-Furyl)butanone
• 1(2-Furyl) butanone
• 1-(uran-2-yl)butan-1-one
• N-BUTYRYLFURAN [FHFI]
• SCHEMBL3506264
• 1-(2-Furyl)-1-butanone #
• DTXSID70863341
• CHEBI:179259
• GONWJZJNVDRECJ-UHFFFAOYSA-N
• MFCD00046111
• NSC 21612
• AKOS010980163
• AS-58608
• CS-0332346
• FT-0635180
• N14287
• A825755
• Q27265419

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8823	88.23%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Plasma membrane	0.5059	50.59%
OATP2B1 inhibitior	-	0.8651	86.51%
OATP1B1 inhibitior	+	0.9016	90.16%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9035	90.35%
P-glycoprotein inhibitior	-	0.9885	98.85%
P-glycoprotein substrate	-	0.9425	94.25%
CYP3A4 substrate	-	0.6653	66.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7695	76.95%
CYP3A4 inhibition	-	0.9583	95.83%
CYP2C9 inhibition	-	0.7986	79.86%
CYP2C19 inhibition	+	0.5369	53.69%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	+	0.6917	69.17%
CYP2C8 inhibition	-	0.9026	90.26%
CYP inhibitory promiscuity	-	0.6563	65.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Warning	0.4764	47.64%
Eye corrosion	+	0.7971	79.71%
Eye irritation	+	0.9862	98.62%
Skin irritation	+	0.7776	77.76%
Skin corrosion	-	0.8269	82.69%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7929	79.29%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.7182	71.82%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.6393	63.93%
Acute Oral Toxicity (c)	III	0.8746	87.46%
Estrogen receptor binding	-	0.9594	95.94%
Androgen receptor binding	-	0.9385	93.85%
Thyroid receptor binding	-	0.9067	90.67%
Glucocorticoid receptor binding	-	0.8786	87.86%
Aromatase binding	-	0.8540	85.40%
PPAR gamma	-	0.8911	89.11%
Honey bee toxicity	-	0.9771	97.71%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.7859	78.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.81%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.55%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	88.36%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.85%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.47%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.41%	91.11%

Plants that contains it

• Cichorium endivia

Cross-Links

• PubChem: 228588
• LOTUS: LTS0183488
• wikiData: Q27265419