Jgkzmhbgbztdgw-uhfffaoysa-

Details

• Internal ID: 774de044-5840-4ee5-9158-cc204d328369
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-bromo-5-(dibromomethylidene)-3-(1-hydroxybutyl)furan-2-one
• SMILES (Canonical): CCCC(C1=C(C(=C(Br)Br)OC1=O)Br)O
• SMILES (Isomeric): CCCC(C1=C(C(=C(Br)Br)OC1=O)Br)O
• InChI: InChI=1S/C9H9Br3O3/c1-2-3-4(13)5-6(10)7(8(11)12)15-9(5)14/h4,13H,2-3H2,1H3
• InChI Key: JGKZMHBGBZTDGW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₉Br₃O₃
• Molecular Weight: 404.88 g/mol
• Exact Mass: 403.80813 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• InChI=1/C9H9Br3O3/c1-2-3-4(13)5-6(10)7(8(11)12)15-9(5)14/h4,13H,2-3H2,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.6459	64.59%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5788	57.88%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.8880	88.80%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7570	75.70%
BSEP inhibitior	-	0.8220	82.20%
P-glycoprotein inhibitior	-	0.9228	92.28%
P-glycoprotein substrate	-	0.9141	91.41%
CYP3A4 substrate	-	0.5901	59.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8454	84.54%
CYP3A4 inhibition	-	0.7207	72.07%
CYP2C9 inhibition	-	0.7446	74.46%
CYP2C19 inhibition	-	0.6911	69.11%
CYP2D6 inhibition	-	0.9080	90.80%
CYP1A2 inhibition	-	0.8303	83.03%
CYP2C8 inhibition	-	0.9586	95.86%
CYP inhibitory promiscuity	-	0.7809	78.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8589	85.89%
Carcinogenicity (trinary)	Danger	0.4543	45.43%
Eye corrosion	-	0.9343	93.43%
Eye irritation	+	0.8409	84.09%
Skin irritation	-	0.6065	60.65%
Skin corrosion	-	0.8414	84.14%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5567	55.67%
Micronuclear	-	0.8452	84.52%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.7267	72.67%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5291	52.91%
Acute Oral Toxicity (c)	III	0.6275	62.75%
Estrogen receptor binding	+	0.7700	77.00%
Androgen receptor binding	-	0.6533	65.33%
Thyroid receptor binding	+	0.5749	57.49%
Glucocorticoid receptor binding	+	0.8294	82.94%
Aromatase binding	-	0.8545	85.45%
PPAR gamma	-	0.4874	48.74%
Honey bee toxicity	-	0.9542	95.42%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9037	90.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.16%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.25%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.40%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.49%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.54%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.35%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.68%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23426365
• LOTUS: LTS0117634
• wikiData: Q105127494