CID 72746740

Details

• Internal ID: 82bcb942-00a5-4bfa-a4a5-436df57b422f
• Taxonomy: Organohalogen compounds > Vinyl halides > Vinyl bromides
• IUPAC Name: 10,12-dibromo-4-(3-bromopropa-1,2-dienyl)-7-chloro-2-methyl-3,13-dioxabicyclo[7.3.1]trideca-5,9-diene
• InChI: InChI=1S/C15H16Br3ClO2/c1-9-15-13(18)8-12(17)14(21-15)7-10(19)4-5-11(20-9)3-2-6-16/h3-6,9-11,13,15H,7-8H2,1H3
• InChI Key: WWWLGURLJAZMJB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆Br₃ClO₂
• Molecular Weight: 503.40 g/mol
• Exact Mass: 501.83685 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 5.55
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.6232	62.32%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4600	46.00%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.8427	84.27%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7841	78.41%
P-glycoprotein inhibitior	-	0.8699	86.99%
P-glycoprotein substrate	-	0.7466	74.66%
CYP3A4 substrate	+	0.5520	55.20%
CYP2C9 substrate	-	0.6032	60.32%
CYP2D6 substrate	-	0.8020	80.20%
CYP3A4 inhibition	-	0.7339	73.39%
CYP2C9 inhibition	-	0.6822	68.22%
CYP2C19 inhibition	-	0.5565	55.65%
CYP2D6 inhibition	-	0.9014	90.14%
CYP1A2 inhibition	-	0.5315	53.15%
CYP2C8 inhibition	-	0.7688	76.88%
CYP inhibitory promiscuity	-	0.5942	59.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5393	53.93%
Eye corrosion	-	0.8345	83.45%
Eye irritation	-	0.9884	98.84%
Skin irritation	+	0.4892	48.92%
Skin corrosion	-	0.8251	82.51%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8089	80.89%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5072	50.72%
skin sensitisation	-	0.5569	55.69%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.7675	76.75%
Acute Oral Toxicity (c)	III	0.6346	63.46%
Estrogen receptor binding	+	0.6275	62.75%
Androgen receptor binding	-	0.5350	53.50%
Thyroid receptor binding	+	0.5385	53.85%
Glucocorticoid receptor binding	+	0.5673	56.73%
Aromatase binding	-	0.4922	49.22%
PPAR gamma	+	0.6575	65.75%
Honey bee toxicity	-	0.5723	57.23%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.6503	65.03%

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	93.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.07%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	86.49%	92.51%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.32%	86.00%
CHEMBL3401	O75469	Pregnane X receptor	85.57%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72746740
• LOTUS: LTS0251730
• wikiData: Q105314398