Jldsxgugungpod-uhfffaoysa-

Details

• Internal ID: 9ad6ca99-b111-4afb-95a8-f76523d0fb7c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 1-[4-bromo-5-(iodomethyl)-5-methoxy-2-oxofuran-3-yl]butyl acetate
• SMILES (Canonical): CCCC(C1=C(C(OC1=O)(CI)OC)Br)OC(=O)C
• SMILES (Isomeric): CCCC(C1=C(C(OC1=O)(CI)OC)Br)OC(=O)C
• InChI: InChI=1S/C12H16BrIO5/c1-4-5-8(18-7(2)15)9-10(13)12(6-14,17-3)19-11(9)16/h8H,4-6H2,1-3H3
• InChI Key: JLDSXGUGUNGPOD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆BrIO₅
• Molecular Weight: 447.06 g/mol
• Exact Mass: 445.92258 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• InChI=1/C12H16BrIO5/c1-4-5-8(18-7(2)15)9-10(13)12(6-14,17-3)19-11(9)16/h8H,4-6H2,1-3H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9738	97.38%
Caco-2	+	0.7208	72.08%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5899	58.99%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.8602	86.02%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8715	87.15%
P-glycoprotein inhibitior	-	0.8540	85.40%
P-glycoprotein substrate	-	0.8368	83.68%
CYP3A4 substrate	+	0.5497	54.97%
CYP2C9 substrate	+	0.6051	60.51%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	-	0.6897	68.97%
CYP2C9 inhibition	-	0.7081	70.81%
CYP2C19 inhibition	-	0.7060	70.60%
CYP2D6 inhibition	-	0.9000	90.00%
CYP1A2 inhibition	-	0.6544	65.44%
CYP2C8 inhibition	-	0.8067	80.67%
CYP inhibitory promiscuity	-	0.7572	75.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8276	82.76%
Carcinogenicity (trinary)	Non-required	0.4939	49.39%
Eye corrosion	-	0.9593	95.93%
Eye irritation	-	0.7263	72.63%
Skin irritation	-	0.6569	65.69%
Skin corrosion	-	0.9062	90.62%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4576	45.76%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5701	57.01%
skin sensitisation	-	0.8299	82.99%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.7661	76.61%
Acute Oral Toxicity (c)	III	0.6172	61.72%
Estrogen receptor binding	+	0.6516	65.16%
Androgen receptor binding	+	0.5389	53.89%
Thyroid receptor binding	-	0.5611	56.11%
Glucocorticoid receptor binding	-	0.5137	51.37%
Aromatase binding	-	0.7289	72.89%
PPAR gamma	+	0.5383	53.83%
Honey bee toxicity	-	0.8723	87.23%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9782	97.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.14%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.69%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.95%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	88.68%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	87.80%	89.63%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.00%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	85.72%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.63%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.42%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.16%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21729100
• LOTUS: LTS0064932
• wikiData: Q105130663