2-Pentanoylfuran

Details

• Internal ID: 3acf195a-2069-4264-b6f6-1593fc82526c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-(furan-2-yl)pentan-1-one
• InChI: InChI=1S/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3
• InChI Key: HTOZHTBIOGGHDJ-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₂
• Molecular Weight: 152.19 g/mol
• Exact Mass: 152.083729621 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 3194-17-0
• 1-(furan-2-yl)pentan-1-one
• 2-Valerylfuran
• 1-(2-Furyl)pentan-1-one
• butyl 2-furyl ketone
• 1-(2-Furanyl)-1-pentanone
• 1-Pentanone, 1-(2-furanyl)-
• 2-Pentanoylfuran [FHFI]
• NSC-27359
• 1-Pentanone, 1-(2-furyl)-
• 1-(2-Furyl)-1-pentanone
• B3CNH05Z42
• UNII-B3CNH05Z42
• 2-Valeroylfuran
• 2-valeryl furan
• Butyl furyl ketone
• NSC27359
• 2-Valerylfuran, AldrichCPR
• 1-(2-Furyl)pentane-1-one
• 1-(uran-2-yl)pentan-1-one
• SCHEMBL3507027
• 1-(2-Furyl)-1-pentanone #
• 1-(furan-2-yl)-pentan-1-one
• DTXSID90185779
• CHEBI:179250
• MFCD00053147
• AKOS010980398
• AS-58921
• N14288
• Q27274309

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.9664	96.64%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Plasma membrane	0.4912	49.12%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.8269	82.69%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8981	89.81%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9167	91.67%
CYP3A4 substrate	-	0.6365	63.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7695	76.95%
CYP3A4 inhibition	-	0.9577	95.77%
CYP2C9 inhibition	-	0.7996	79.96%
CYP2C19 inhibition	+	0.5114	51.14%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	+	0.7199	71.99%
CYP2C8 inhibition	-	0.8600	86.00%
CYP inhibitory promiscuity	-	0.7010	70.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.4338	43.38%
Eye corrosion	+	0.7610	76.10%
Eye irritation	+	0.9816	98.16%
Skin irritation	+	0.8403	84.03%
Skin corrosion	-	0.7669	76.69%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7069	70.69%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5459	54.59%
skin sensitisation	+	0.6674	66.74%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8581	85.81%
Estrogen receptor binding	-	0.8792	87.92%
Androgen receptor binding	-	0.8947	89.47%
Thyroid receptor binding	-	0.8750	87.50%
Glucocorticoid receptor binding	-	0.8231	82.31%
Aromatase binding	-	0.7840	78.40%
PPAR gamma	-	0.7325	73.25%
Honey bee toxicity	-	0.9901	99.01%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.6181	61.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.51%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.26%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.69%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.42%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	87.15%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.77%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.91%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.77%	92.08%

Plants that contains it

• Polygala senega

Cross-Links

• PubChem: 231325
• LOTUS: LTS0023844
• wikiData: Q27274309