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

Details

• Internal ID: 684dd6fc-83f1-41d7-9c24-f4ee3e2e1b3a
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-[5-(1-hydroxyethyl)furan-2-yl]oxolan-2-one
• InChI: InChI=1S/C10H12O4/c1-6(11)7-2-3-8(13-7)9-4-5-10(12)14-9/h2-3,6,9,11H,4-5H2,1H3
• InChI Key: APBQCQCZDOLYQU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9693	96.93%
Caco-2	-	0.6849	68.49%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8578	85.78%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.9408	94.08%
OATP1B3 inhibitior	+	0.9342	93.42%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9234	92.34%
P-glycoprotein inhibitior	-	0.9770	97.70%
P-glycoprotein substrate	-	0.9226	92.26%
CYP3A4 substrate	-	0.5750	57.50%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8136	81.36%
CYP3A4 inhibition	-	0.9452	94.52%
CYP2C9 inhibition	-	0.8771	87.71%
CYP2C19 inhibition	-	0.8670	86.70%
CYP2D6 inhibition	-	0.9556	95.56%
CYP1A2 inhibition	-	0.7009	70.09%
CYP2C8 inhibition	-	0.9687	96.87%
CYP inhibitory promiscuity	-	0.9419	94.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9011	90.11%
Carcinogenicity (trinary)	Non-required	0.4169	41.69%
Eye corrosion	-	0.7716	77.16%
Eye irritation	+	0.6072	60.72%
Skin irritation	-	0.6699	66.99%
Skin corrosion	-	0.8232	82.32%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6404	64.04%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.9120	91.20%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7408	74.08%
Acute Oral Toxicity (c)	III	0.7179	71.79%
Estrogen receptor binding	-	0.7189	71.89%
Androgen receptor binding	-	0.7054	70.54%
Thyroid receptor binding	-	0.7270	72.70%
Glucocorticoid receptor binding	-	0.8319	83.19%
Aromatase binding	-	0.8911	89.11%
PPAR gamma	-	0.6530	65.30%
Honey bee toxicity	-	0.9262	92.62%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.7598	75.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.42%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.00%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.47%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.73%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.64%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.81%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.45%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.89%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.76%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.33%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 130149357
• LOTUS: LTS0200996
• wikiData: Q103816309