1-(Furan-3-yl)-4-methylpent-2-en-1-one

Details

• Internal ID: d015cd0e-b235-41cd-bca1-9dfc20a610b3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: 1-(furan-3-yl)-4-methylpent-2-en-1-one
• SMILES (Canonical): CC(C)C=CC(=O)C1=COC=C1
• SMILES (Isomeric): CC(C)C=CC(=O)C1=COC=C1
• InChI: InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3
• InChI Key: XEYCZVQIOJGCNL-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 2
• 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	+	0.9963	99.63%
Caco-2	+	0.9198	91.98%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5653	56.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8701	87.01%
OATP1B3 inhibitior	+	0.9698	96.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8580	85.80%
P-glycoprotein inhibitior	-	0.9431	94.31%
P-glycoprotein substrate	-	0.9517	95.17%
CYP3A4 substrate	-	0.6785	67.85%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.8833	88.33%
CYP3A4 inhibition	-	0.9582	95.82%
CYP2C9 inhibition	-	0.8755	87.55%
CYP2C19 inhibition	-	0.5881	58.81%
CYP2D6 inhibition	-	0.9393	93.93%
CYP1A2 inhibition	+	0.5603	56.03%
CYP2C8 inhibition	-	0.9106	91.06%
CYP inhibitory promiscuity	-	0.5068	50.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.3915	39.15%
Eye corrosion	+	0.8931	89.31%
Eye irritation	+	0.9650	96.50%
Skin irritation	+	0.7089	70.89%
Skin corrosion	-	0.8213	82.13%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7982	79.82%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.7421	74.21%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6961	69.61%
Acute Oral Toxicity (c)	III	0.8749	87.49%
Estrogen receptor binding	-	0.8573	85.73%
Androgen receptor binding	-	0.8677	86.77%
Thyroid receptor binding	-	0.8462	84.62%
Glucocorticoid receptor binding	-	0.9274	92.74%
Aromatase binding	-	0.6951	69.51%
PPAR gamma	-	0.9389	93.89%
Honey bee toxicity	-	0.9652	96.52%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.4015	40.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.84%	94.73%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.61%	83.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.64%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.54%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.44%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.39%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.62%	90.71%

Plants that contains it

• Aconitum leucostomum
• Aiouea montana
• Aquilegia ecalcarata
• Artemisia szowitziana
• Blumea axillaris
• Ceanothus velutinus
• Chlorophytum borivilianum
• Dipterocarpus dyeri
• Fragaria vesca
• Gamblea innovans
• Garcinia scortechinii
• Gardenia tubifera
• Ipomoea cairica
• Isodon lophanthoides
• Kopsia grandifolia
• Lasianthus fordii
• Ledebouria socialis
• Lycopus europaeus
• Perilla frutescens
• Perilla frutescens var. crispa
• Persea barbujana

Cross-Links

• PubChem: 169595
• NPASS: NPC274179
• LOTUS: LTS0051939
• wikiData: Q105326831