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

Details

• Internal ID: ef15da9e-3b12-4b48-8fca-29f6d50b16be
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Gamma-keto acids and derivatives
• IUPAC Name: butyl 4-[5-(1-hydroxyethyl)furan-2-yl]-4-oxobutanoate
• InChI: InChI=1S/C14H20O5/c1-3-4-9-18-14(17)8-5-11(16)13-7-6-12(19-13)10(2)15/h6-7,10,15H,3-5,8-9H2,1-2H3
• InChI Key: MUODHDJZQZKAKK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.13107373 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9788	97.88%
Caco-2	+	0.6130	61.30%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8147	81.47%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8493	84.93%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8062	80.62%
P-glycoprotein inhibitior	-	0.9029	90.29%
P-glycoprotein substrate	-	0.7448	74.48%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6104	61.04%
CYP2D6 substrate	-	0.8302	83.02%
CYP3A4 inhibition	-	0.7683	76.83%
CYP2C9 inhibition	-	0.6875	68.75%
CYP2C19 inhibition	-	0.6997	69.97%
CYP2D6 inhibition	-	0.9314	93.14%
CYP1A2 inhibition	-	0.5620	56.20%
CYP2C8 inhibition	-	0.7295	72.95%
CYP inhibitory promiscuity	-	0.8498	84.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6444	64.44%
Eye corrosion	-	0.9068	90.68%
Eye irritation	-	0.7069	70.69%
Skin irritation	-	0.7917	79.17%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4314	43.14%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6023	60.23%
skin sensitisation	-	0.8574	85.74%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5164	51.64%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.7988	79.88%
Acute Oral Toxicity (c)	III	0.8797	87.97%
Estrogen receptor binding	-	0.5302	53.02%
Androgen receptor binding	-	0.6545	65.45%
Thyroid receptor binding	-	0.5834	58.34%
Glucocorticoid receptor binding	+	0.6057	60.57%
Aromatase binding	-	0.6987	69.87%
PPAR gamma	-	0.5591	55.91%
Honey bee toxicity	-	0.9233	92.33%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9652	96.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.24%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.87%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.45%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.15%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	88.57%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.05%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.64%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.36%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.16%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.13%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.00%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.57%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.52%	90.71%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.96%	85.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163010154
• LOTUS: LTS0158153
• wikiData: Q104172079