3-methyl-2-(3-oxobutyl)-2H-furan-5-one

Details

• Internal ID: c29f236c-6200-4373-a766-e48849038540
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-methyl-2-(3-oxobutyl)-2H-furan-5-one
• SMILES (Canonical): CC1=CC(=O)OC1CCC(=O)C
• SMILES (Isomeric): CC1=CC(=O)OC1CCC(=O)C
• InChI: InChI=1S/C9H12O3/c1-6-5-9(11)12-8(6)4-3-7(2)10/h5,8H,3-4H2,1-2H3
• InChI Key: ONKSNFHANJTFMD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₃
• Molecular Weight: 168.19 g/mol
• Exact Mass: 168.078644241 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.23
• H-Bond Acceptor: 3
• 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	+	0.9917	99.17%
Caco-2	+	0.6268	62.68%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7115	71.15%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9196	91.96%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9187	91.87%
P-glycoprotein inhibitior	-	0.9829	98.29%
P-glycoprotein substrate	-	0.9401	94.01%
CYP3A4 substrate	-	0.6150	61.50%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.9004	90.04%
CYP3A4 inhibition	-	0.8906	89.06%
CYP2C9 inhibition	-	0.9252	92.52%
CYP2C19 inhibition	-	0.8564	85.64%
CYP2D6 inhibition	-	0.9136	91.36%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9718	97.18%
CYP inhibitory promiscuity	-	0.8123	81.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.6001	60.01%
Eye corrosion	-	0.8913	89.13%
Eye irritation	+	0.7856	78.56%
Skin irritation	+	0.6678	66.78%
Skin corrosion	-	0.7652	76.52%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7236	72.36%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.7459	74.59%
skin sensitisation	-	0.5387	53.87%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6332	63.32%
Acute Oral Toxicity (c)	III	0.7163	71.63%
Estrogen receptor binding	-	0.9573	95.73%
Androgen receptor binding	-	0.8117	81.17%
Thyroid receptor binding	-	0.9009	90.09%
Glucocorticoid receptor binding	-	0.8388	83.88%
Aromatase binding	-	0.9211	92.11%
PPAR gamma	-	0.8505	85.05%
Honey bee toxicity	-	0.9550	95.50%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9178	91.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	88.32%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.74%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.74%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.84%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.86%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.29%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.18%	89.00%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 86168064
• LOTUS: LTS0053776
• wikiData: Q104950176