Methyl 4-[5-(1-hydroxyethyl)furan-2-yl]-4-oxobutanoate

Details

• Internal ID: c18a4fb5-a9c7-4bfd-aff0-49e1ad60ceab
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Gamma-keto acids and derivatives
• IUPAC Name: methyl 4-[5-(1-hydroxyethyl)furan-2-yl]-4-oxobutanoate
• SMILES (Canonical): CC(C1=CC=C(O1)C(=O)CCC(=O)OC)O
• SMILES (Isomeric): CC(C1=CC=C(O1)C(=O)CCC(=O)OC)O
• InChI: InChI=1S/C11H14O5/c1-7(12)9-4-5-10(16-9)8(13)3-6-11(14)15-2/h4-5,7,12H,3,6H2,1-2H3
• InChI Key: GTUBQHDUMJNQSV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9225	92.25%
Caco-2	+	0.5834	58.34%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8100	81.00%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9174	91.74%
OATP1B3 inhibitior	+	0.9144	91.44%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9438	94.38%
P-glycoprotein inhibitior	-	0.9662	96.62%
P-glycoprotein substrate	-	0.8185	81.85%
CYP3A4 substrate	-	0.5994	59.94%
CYP2C9 substrate	-	0.6104	61.04%
CYP2D6 substrate	-	0.8302	83.02%
CYP3A4 inhibition	-	0.9448	94.48%
CYP2C9 inhibition	-	0.8840	88.40%
CYP2C19 inhibition	-	0.8603	86.03%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.6975	69.75%
CYP2C8 inhibition	-	0.9263	92.63%
CYP inhibitory promiscuity	-	0.9272	92.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6529	65.29%
Eye corrosion	-	0.8596	85.96%
Eye irritation	-	0.7727	77.27%
Skin irritation	-	0.7555	75.55%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6299	62.99%
Micronuclear	-	0.8241	82.41%
Hepatotoxicity	-	0.5724	57.24%
skin sensitisation	-	0.8558	85.58%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.8131	81.31%
Acute Oral Toxicity (c)	III	0.8043	80.43%
Estrogen receptor binding	-	0.7372	73.72%
Androgen receptor binding	-	0.7679	76.79%
Thyroid receptor binding	-	0.7286	72.86%
Glucocorticoid receptor binding	-	0.5397	53.97%
Aromatase binding	-	0.8301	83.01%
PPAR gamma	-	0.7187	71.87%
Honey bee toxicity	-	0.8089	80.89%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.5496	54.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.81%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.77%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.37%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.47%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	87.27%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.63%	96.95%
CHEMBL4208	P20618	Proteasome component C5	84.14%	90.00%
CHEMBL4040	P28482	MAP kinase ERK2	82.18%	83.82%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.75%	95.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.51%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162908121
• LOTUS: LTS0012133
• wikiData: Q104167475