3-Butyl-4-methyl-2(5H)-furanone

Details

• Internal ID: ca04b4b9-ebfa-4f0f-bf24-129eaafa9627
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-butyl-3-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCC1=C(COC1=O)C
• SMILES (Isomeric): CCCCC1=C(COC1=O)C
• InChI: InChI=1S/C9H14O2/c1-3-4-5-8-7(2)6-11-9(8)10/h3-6H2,1-2H3
• InChI Key: DWBLGIXUYIBEEX-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₂
• Molecular Weight: 154.21 g/mol
• Exact Mass: 154.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• SCHEMBL18297369
• 3-Butyl-4-methyl-2(5H)-furanone
• 3-butyl-4-methyl-furan-2(5h)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9674	96.74%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4774	47.74%
OATP2B1 inhibitior	-	0.8374	83.74%
OATP1B1 inhibitior	+	0.9477	94.77%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9109	91.09%
P-glycoprotein inhibitior	-	0.9720	97.20%
P-glycoprotein substrate	-	0.9141	91.41%
CYP3A4 substrate	-	0.6141	61.41%
CYP2C9 substrate	+	0.5981	59.81%
CYP2D6 substrate	-	0.8849	88.49%
CYP3A4 inhibition	-	0.7841	78.41%
CYP2C9 inhibition	-	0.8491	84.91%
CYP2C19 inhibition	-	0.7184	71.84%
CYP2D6 inhibition	-	0.8597	85.97%
CYP1A2 inhibition	+	0.5780	57.80%
CYP2C8 inhibition	-	0.9613	96.13%
CYP inhibitory promiscuity	-	0.6263	62.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6079	60.79%
Eye corrosion	-	0.8205	82.05%
Eye irritation	+	0.9775	97.75%
Skin irritation	+	0.5571	55.71%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5606	56.06%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.5841	58.41%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.6995	69.95%
Acute Oral Toxicity (c)	III	0.6645	66.45%
Estrogen receptor binding	-	0.9626	96.26%
Androgen receptor binding	-	0.5235	52.35%
Thyroid receptor binding	-	0.8227	82.27%
Glucocorticoid receptor binding	-	0.9532	95.32%
Aromatase binding	-	0.9284	92.84%
PPAR gamma	-	0.8981	89.81%
Honey bee toxicity	-	0.9881	98.81%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5548	55.48%
Fish aquatic toxicity	+	0.9939	99.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.31%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.78%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.72%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.21%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	80.28%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.16%	85.94%

Plants that contains it

• Achlys triphylla
• Albizia procera
• Artemisia giraldii
• Bulbophyllum protractum
• Calystegia pubescens
• Cypripedium calceolus
• Diospyros japonica
• Hortonia floribunda
• Lactuca sativa
• Lampranthus sociorum
• Perymenium mendezii
• Picea glauca
• Pongamia pinnata
• Protium tonkinense
• Seriphidium porrectum
• Tarchonanthus camphoratus
• Uncaria rhynchophylla

Cross-Links

• PubChem: 14616858
• NPASS: NPC272695
• LOTUS: LTS0230064
• wikiData: Q104990463