Halomadurone C

Details

• Internal ID: b2aaf52b-aa0c-46bd-8623-0bc6d66d1cff
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 2-[bromo(chloro)methyl]-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one
• InChI: InChI=1S/C13H14BrClO2/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: HLBNQNIKDBJJEJ-BZNITXMSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄BrClO₂
• Molecular Weight: 317.60 g/mol
• Exact Mass: 315.98657 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.64
• 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	+	0.8732	87.32%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5568	55.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8799	87.99%
OATP1B3 inhibitior	+	0.9626	96.26%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6571	65.71%
P-glycoprotein inhibitior	-	0.8974	89.74%
P-glycoprotein substrate	-	0.8851	88.51%
CYP3A4 substrate	-	0.5161	51.61%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8344	83.44%
CYP3A4 inhibition	+	0.5827	58.27%
CYP2C9 inhibition	-	0.6093	60.93%
CYP2C19 inhibition	+	0.7715	77.15%
CYP2D6 inhibition	-	0.8115	81.15%
CYP1A2 inhibition	+	0.6769	67.69%
CYP2C8 inhibition	-	0.8403	84.03%
CYP inhibitory promiscuity	+	0.7773	77.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6281	62.81%
Carcinogenicity (trinary)	Non-required	0.5540	55.40%
Eye corrosion	-	0.7032	70.32%
Eye irritation	-	0.8845	88.45%
Skin irritation	+	0.5434	54.34%
Skin corrosion	-	0.5785	57.85%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6483	64.83%
Micronuclear	-	0.5952	59.52%
Hepatotoxicity	+	0.8053	80.53%
skin sensitisation	+	0.6711	67.11%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.5833	58.33%
Acute Oral Toxicity (c)	III	0.7561	75.61%
Estrogen receptor binding	+	0.7903	79.03%
Androgen receptor binding	-	0.5713	57.13%
Thyroid receptor binding	+	0.5967	59.67%
Glucocorticoid receptor binding	+	0.6665	66.65%
Aromatase binding	+	0.6816	68.16%
PPAR gamma	+	0.9040	90.40%
Honey bee toxicity	-	0.8679	86.79%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9425	94.25%

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	96.06%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.22%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.05%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.03%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.51%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.92%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.74%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.73%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.65%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.91%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	80.33%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586856
• LOTUS: LTS0051474
• wikiData: Q77516169