[(1R)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate

Details

• Internal ID: 70ada075-d7a5-40fa-9714-49839a1b569a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: [(1R)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
• InChI: InChI=1S/C12H17BrO5/c1-5-6-8(17-7(2)14)9-10(13)12(3,16-4)18-11(9)15/h8H,5-6H2,1-4H3/t8-,12-/m1/s1
• InChI Key: KZVSYNZEHWQHJE-PRHODGIISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇BrO₅
• Molecular Weight: 321.16 g/mol
• Exact Mass: 320.02594 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9754	97.54%
Caco-2	+	0.7309	73.09%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5532	55.32%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.8747	87.47%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8566	85.66%
P-glycoprotein inhibitior	-	0.8619	86.19%
P-glycoprotein substrate	-	0.8699	86.99%
CYP3A4 substrate	+	0.5523	55.23%
CYP2C9 substrate	+	0.6055	60.55%
CYP2D6 substrate	-	0.8788	87.88%
CYP3A4 inhibition	-	0.7203	72.03%
CYP2C9 inhibition	-	0.6936	69.36%
CYP2C19 inhibition	-	0.6680	66.80%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.7504	75.04%
CYP2C8 inhibition	-	0.7585	75.85%
CYP inhibitory promiscuity	-	0.6714	67.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8238	82.38%
Carcinogenicity (trinary)	Danger	0.4271	42.71%
Eye corrosion	-	0.9467	94.67%
Eye irritation	-	0.5434	54.34%
Skin irritation	-	0.7088	70.88%
Skin corrosion	-	0.9173	91.73%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4718	47.18%
Micronuclear	-	0.8026	80.26%
Hepatotoxicity	+	0.6852	68.52%
skin sensitisation	-	0.8012	80.12%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.7714	77.14%
Acute Oral Toxicity (c)	III	0.6272	62.72%
Estrogen receptor binding	+	0.6034	60.34%
Androgen receptor binding	-	0.6010	60.10%
Thyroid receptor binding	-	0.5357	53.57%
Glucocorticoid receptor binding	-	0.6547	65.47%
Aromatase binding	-	0.6809	68.09%
PPAR gamma	-	0.5533	55.33%
Honey bee toxicity	-	0.8892	88.92%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9559	95.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.05%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.19%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.93%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.85%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.01%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.07%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.02%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.03%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.74%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	80.02%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21773483
• LOTUS: LTS0009687
• wikiData: Q105148458