5-[5-(1-Methoxyethyl)furan-2-yl]oxolan-2-one

Details

• Internal ID: c6c48a98-8788-4639-88d8-6920bdd9d925
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-[5-(1-methoxyethyl)furan-2-yl]oxolan-2-one
• InChI: InChI=1S/C11H14O4/c1-7(13-2)8-3-4-9(14-8)10-5-6-11(12)15-10/h3-4,7,10H,5-6H2,1-2H3
• InChI Key: AJLZGQWGVBRJHY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 4
• 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	+	0.9754	97.54%
Caco-2	+	0.5411	54.11%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8330	83.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9394	93.94%
OATP1B3 inhibitior	+	0.9052	90.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8514	85.14%
P-glycoprotein inhibitior	-	0.9541	95.41%
P-glycoprotein substrate	-	0.9264	92.64%
CYP3A4 substrate	-	0.5435	54.35%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8451	84.51%
CYP3A4 inhibition	-	0.9060	90.60%
CYP2C9 inhibition	-	0.8712	87.12%
CYP2C19 inhibition	-	0.6515	65.15%
CYP2D6 inhibition	-	0.8840	88.40%
CYP1A2 inhibition	-	0.5950	59.50%
CYP2C8 inhibition	-	0.9563	95.63%
CYP inhibitory promiscuity	-	0.7161	71.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4939	49.39%
Eye corrosion	-	0.8067	80.67%
Eye irritation	-	0.7829	78.29%
Skin irritation	-	0.8434	84.34%
Skin corrosion	-	0.9648	96.48%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6868	68.68%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8987	89.87%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.4612	46.12%
Acute Oral Toxicity (c)	III	0.6831	68.31%
Estrogen receptor binding	-	0.8377	83.77%
Androgen receptor binding	-	0.6088	60.88%
Thyroid receptor binding	-	0.7862	78.62%
Glucocorticoid receptor binding	-	0.8279	82.79%
Aromatase binding	-	0.7762	77.62%
PPAR gamma	-	0.7680	76.80%
Honey bee toxicity	-	0.7989	79.89%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.7507	75.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.33%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.61%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.37%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.02%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.28%	96.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.65%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.27%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.21%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.11%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162955645
• LOTUS: LTS0014586
• wikiData: Q103816175