2-but-3-enyl-4-propyl-2H-furan-5-one

Details

• Internal ID: a2b9e39c-8b9f-4ccb-95a6-5edb77ab4fa1
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 2-but-3-enyl-4-propyl-2H-furan-5-one
• SMILES (Canonical): CCCC1=CC(OC1=O)CCC=C
• SMILES (Isomeric): CCCC1=CC(OC1=O)CCC=C
• InChI: InChI=1S/C11H16O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,8,10H,1,4-7H2,2H3
• InChI Key: JHWHCAIRIWJSNW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₂
• Molecular Weight: 180.24 g/mol
• Exact Mass: 180.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.8417	84.17%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4321	43.21%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.8675	86.75%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8632	86.32%
P-glycoprotein inhibitior	-	0.9572	95.72%
P-glycoprotein substrate	-	0.9199	91.99%
CYP3A4 substrate	-	0.5188	51.88%
CYP2C9 substrate	+	0.5981	59.81%
CYP2D6 substrate	-	0.8849	88.49%
CYP3A4 inhibition	-	0.8352	83.52%
CYP2C9 inhibition	-	0.8974	89.74%
CYP2C19 inhibition	-	0.5760	57.60%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.5947	59.47%
CYP2C8 inhibition	-	0.9089	90.89%
CYP inhibitory promiscuity	-	0.6700	67.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5290	52.90%
Eye corrosion	-	0.7246	72.46%
Eye irritation	+	0.8036	80.36%
Skin irritation	-	0.5420	54.20%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6363	63.63%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	+	0.6839	68.39%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.7333	73.33%
Acute Oral Toxicity (c)	III	0.8099	80.99%
Estrogen receptor binding	-	0.8592	85.92%
Androgen receptor binding	-	0.8917	89.17%
Thyroid receptor binding	-	0.8485	84.85%
Glucocorticoid receptor binding	-	0.9036	90.36%
Aromatase binding	-	0.9062	90.62%
PPAR gamma	-	0.8350	83.50%
Honey bee toxicity	-	0.8441	84.41%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9267	92.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.29%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.75%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.30%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	89.30%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.35%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.78%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163015547
• LOTUS: LTS0042089
• wikiData: Q104169550