Halomadurone D

Details

• Internal ID: c1fcf36c-0a61-4c51-946e-522bdb10a4bf
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 2-(dibromomethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one
• InChI: InChI=1S/C13H14Br2O2/c1-3-4-9(2)5-6-11-7-10(16)8-12(17-11)13(14)15/h4-8,13H,3H2,1-2H3/b6-5+,9-4+
• InChI Key: KMUBLDIZFBTKTA-BZNITXMSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄Br₂O₂
• Molecular Weight: 362.06 g/mol
• Exact Mass: 361.93401 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8485	84.85%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5437	54.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9046	90.46%
OATP1B3 inhibitior	+	0.9662	96.62%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5678	56.78%
P-glycoprotein inhibitior	-	0.8701	87.01%
P-glycoprotein substrate	-	0.8971	89.71%
CYP3A4 substrate	-	0.5472	54.72%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	+	0.6113	61.13%
CYP2C9 inhibition	-	0.6016	60.16%
CYP2C19 inhibition	+	0.7447	74.47%
CYP2D6 inhibition	-	0.8299	82.99%
CYP1A2 inhibition	+	0.7214	72.14%
CYP2C8 inhibition	-	0.8845	88.45%
CYP inhibitory promiscuity	+	0.7537	75.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6981	69.81%
Carcinogenicity (trinary)	Non-required	0.5153	51.53%
Eye corrosion	-	0.6711	67.11%
Eye irritation	-	0.7867	78.67%
Skin irritation	+	0.5547	55.47%
Skin corrosion	-	0.7206	72.06%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6716	67.16%
Micronuclear	-	0.5652	56.52%
Hepatotoxicity	+	0.7053	70.53%
skin sensitisation	+	0.6931	69.31%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7500	75.00%
Acute Oral Toxicity (c)	III	0.7660	76.60%
Estrogen receptor binding	+	0.6158	61.58%
Androgen receptor binding	-	0.5771	57.71%
Thyroid receptor binding	+	0.6144	61.44%
Glucocorticoid receptor binding	+	0.6215	62.15%
Aromatase binding	+	0.5438	54.38%
PPAR gamma	+	0.8461	84.61%
Honey bee toxicity	-	0.9056	90.56%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9371	93.71%

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	94.95%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.04%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.24%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.92%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.23%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.27%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.61%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.47%	96.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.79%	94.80%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.00%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.72%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588288
• LOTUS: LTS0117081
• wikiData: Q105143206