Yryrvzxfqiqxet-uhfffaoysa-

Details

• Internal ID: 54afb0be-8f53-4125-b0ba-59d306f834cb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 4-bromo-3-(1-hydroxybutyl)-5-(iodomethyl)-5-methoxyfuran-2-one
• SMILES (Canonical): CCCC(C1=C(C(OC1=O)(CI)OC)Br)O
• SMILES (Isomeric): CCCC(C1=C(C(OC1=O)(CI)OC)Br)O
• InChI: InChI=1S/C10H14BrIO4/c1-3-4-6(13)7-8(11)10(5-12,15-2)16-9(7)14/h6,13H,3-5H2,1-2H3
• InChI Key: YRYRVZXFQIQXET-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄BrIO₄
• Molecular Weight: 405.02 g/mol
• Exact Mass: 403.91202 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• InChI=1/C10H14BrIO4/c1-3-4-6(13)7-8(11)10(5-12,15-2)16-9(7)14/h6,13H,3-5H2,1-2H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9773	97.73%
Caco-2	+	0.8216	82.16%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6390	63.90%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.8618	86.18%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8200	82.00%
P-glycoprotein inhibitior	-	0.9116	91.16%
P-glycoprotein substrate	-	0.9059	90.59%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8512	85.12%
CYP3A4 inhibition	-	0.7826	78.26%
CYP2C9 inhibition	-	0.7620	76.20%
CYP2C19 inhibition	-	0.7783	77.83%
CYP2D6 inhibition	-	0.8962	89.62%
CYP1A2 inhibition	-	0.7778	77.78%
CYP2C8 inhibition	-	0.8738	87.38%
CYP inhibitory promiscuity	-	0.8137	81.37%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8128	81.28%
Carcinogenicity (trinary)	Non-required	0.5044	50.44%
Eye corrosion	-	0.9671	96.71%
Eye irritation	-	0.8023	80.23%
Skin irritation	-	0.6678	66.78%
Skin corrosion	-	0.9027	90.27%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4929	49.29%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5581	55.81%
skin sensitisation	-	0.8022	80.22%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6180	61.80%
Acute Oral Toxicity (c)	III	0.5385	53.85%
Estrogen receptor binding	-	0.5290	52.90%
Androgen receptor binding	-	0.5901	59.01%
Thyroid receptor binding	-	0.5411	54.11%
Glucocorticoid receptor binding	-	0.5928	59.28%
Aromatase binding	-	0.8638	86.38%
PPAR gamma	+	0.5396	53.96%
Honey bee toxicity	-	0.8835	88.35%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9390	93.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.41%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.71%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.46%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	91.45%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	90.54%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.74%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.06%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.12%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	81.90%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	81.62%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.43%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.99%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21729101
• LOTUS: LTS0179754
• wikiData: Q105353305