2-Acetylfuran

Details

• Internal ID: 82758681-17a3-49fe-ac70-f91357bc7fbc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-(furan-2-yl)ethanone
• SMILES (Canonical): CC(=O)C1=CC=CO1
• SMILES (Isomeric): CC(=O)C1=CC=CO1
• InChI: InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
• InChI Key: IEMMBWWQXVXBEU-UHFFFAOYSA-N
• Popularity: 678 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆O₂
• Molecular Weight: 110.11 g/mol
• Exact Mass: 110.036779430 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 1192-62-7
• 1-(furan-2-yl)ethanone
• Acetylfuran
• 2-Furyl methyl ketone
• 2-Acetyl furan
• Methyl 2-furyl ketone
• 1-(2-Furyl)ethanone
• 2-Furylethanone
• Ketone, 2-furyl methyl
• 1-Furan-2-yl-ethanone
• Ethanone, 1-(2-furanyl)-
• 1-(2-FURANYL)ETHANONE
• Furyl methyl ketone
• 1-(Furan-2-yl)ethan-1-one
• Furan, 2-acetyl-
• 2-acetylfurane
• (2-furanyl)-1-ethanone
• FEMA No. 3163
• acetyl furan
• 1-(2-Furanyl)-ethanone
• Ethanone, 1-(furanyl)-
• 2-acetyl-furan
• CCRIS 3161
• 2-Furyl methyl ketone (natural)
• NSC 4665
• EINECS 214-757-1
• NSC 49133
• BRN 0107909
• UNII-Q5ZRP80K02
• AI3-23586
• Q5ZRP80K02
• CHEBI:59983
• NSC-4665
• NSC-49133
• 80145-44-4
• 5-17-09-00381 (Beilstein Handbook Reference)
• 2-Acetofurone
• MFCD00003242
• a-Furyl methyl ketone
• methyl-2-furyl ketone
• 2 - furyl methyl ketone
• 1-(2-Furyl)ethanone #
• Epitope ID:136039
• 1-(furan-2-yl)-ethanone
• SCHEMBL43960
• Etanona, 1-(2-furanil)-
• 2-ACETYLFURAN [FHFI]
• 2-Furyl methyl ketone, 99%
• 1-(2-Furanyl)ethanone, 9CI
• DTXSID0051601
• FEMA 3163
• NSC4665
• NSC49133
• STR05504
• 1-(2-furyl)ethanone;2-Acetylfuran
• 2-FURYL METHYL KETONE [FCC]
• STK400329
• 1-(2-furanyl)ethanone (acetylfuran)
• AKOS000119584
• 2-Furyl methyl ketone, >=99%, FG
• AM91073
• CS-T-47244
• CS-W016628
• HY-W015912
• PS-4586
• SB60920
• 1-(2-Furanyl)-ethanone (2-acetylfuran)
• AC-11853
• LS-87211
• PD158331
• 2-Furyl methyl ketone, analytical standard
• A0091
• FT-0610977
• EN300-20230
• 2-Furyl methyl ketone, purum, >=99.0% (GC)
• A804234
• 2-Furyl methyl ketone, natural (US), >=97%, FG
• Q-100089
• Q15634156
• F0001-0316
• InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8552	85.52%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6252	62.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9597	95.97%
OATP1B3 inhibitior	+	0.9682	96.82%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9422	94.22%
P-glycoprotein inhibitior	-	0.9865	98.65%
P-glycoprotein substrate	-	0.9863	98.63%
CYP3A4 substrate	-	0.7097	70.97%
CYP2C9 substrate	-	0.5878	58.78%
CYP2D6 substrate	-	0.8143	81.43%
CYP3A4 inhibition	-	0.9788	97.88%
CYP2C9 inhibition	-	0.9079	90.79%
CYP2C19 inhibition	-	0.7016	70.16%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	+	0.5718	57.18%
CYP2C8 inhibition	-	0.9728	97.28%
CYP inhibitory promiscuity	-	0.6784	67.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7117	71.17%
Carcinogenicity (trinary)	Warning	0.5567	55.67%
Eye corrosion	+	0.9742	97.42%
Eye irritation	+	0.9955	99.55%
Skin irritation	+	0.8700	87.00%
Skin corrosion	-	0.5881	58.81%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7826	78.26%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.7814	78.14%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5267	52.67%
Acute Oral Toxicity (c)	III	0.8556	85.56%
Estrogen receptor binding	-	0.9676	96.76%
Androgen receptor binding	-	0.9388	93.88%
Thyroid receptor binding	-	0.8853	88.53%
Glucocorticoid receptor binding	-	0.8953	89.53%
Aromatase binding	-	0.8720	87.20%
PPAR gamma	-	0.9401	94.01%
Honey bee toxicity	-	0.9829	98.29%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.7964	79.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.38%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.20%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.27%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.30%	93.65%

Plants that contains it

• Akebia quinata
• Akebia trifoliata
• Arnebia euchroma
• Arnebia guttata
• Asarum canadense
• Campsis grandiflora
• Castanopsis cuspidata
• Coffea arabica
• Crocus sativus
• Glycyrrhiza glabra
• Lithospermum erythrorhizon
• Lycium barbarum
• Lycium chinense
• Mangifera indica
• Paeonia suffruticosa
• Panax ginseng
• Polygala senega
• Prunus mume
• Psidium guajava
• Tamarindus indica
• Terminalia chebula
• Theobroma cacao
• Trichosanthes kirilowii
• Vaccinium corymbosum
• Vitis rotundifolia

Cross-Links

• PubChem: 14505
• NPASS: NPC194944
• LOTUS: LTS0186281
• wikiData: Q15634156