1-Bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene

Details

• Internal ID: d5de904b-a592-43bc-82ef-dd3550249171
• Taxonomy: Organohalogen compounds > Vinyl halides > Vinyl bromides
• IUPAC Name: 1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene
• SMILES (Canonical): CC(CCl)(C=CC(C(C)(C=CBr)Cl)Cl)Cl
• SMILES (Isomeric): CC(CCl)(C=CC(C(C)(C=CBr)Cl)Cl)Cl
• InChI: InChI=1S/C10H13BrCl4/c1-9(14,7-12)4-3-8(13)10(2,15)5-6-11/h3-6,8H,7H2,1-2H3
• InChI Key: NFUKOEFOLMOMIV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃BrCl₄
• Molecular Weight: 354.90 g/mol
• Exact Mass: 353.89252 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 5.29
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.7779	77.79%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4932	49.32%
OATP2B1 inhibitior	-	0.8627	86.27%
OATP1B1 inhibitior	+	0.8911	89.11%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6162	61.62%
P-glycoprotein inhibitior	-	0.9390	93.90%
P-glycoprotein substrate	-	0.8855	88.55%
CYP3A4 substrate	-	0.5302	53.02%
CYP2C9 substrate	-	0.7846	78.46%
CYP2D6 substrate	-	0.8003	80.03%
CYP3A4 inhibition	-	0.7829	78.29%
CYP2C9 inhibition	-	0.7984	79.84%
CYP2C19 inhibition	-	0.6697	66.97%
CYP2D6 inhibition	-	0.8947	89.47%
CYP1A2 inhibition	-	0.7274	72.74%
CYP2C8 inhibition	-	0.8427	84.27%
CYP inhibitory promiscuity	-	0.7936	79.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6836	68.36%
Carcinogenicity (trinary)	Non-required	0.5412	54.12%
Eye corrosion	+	0.9227	92.27%
Eye irritation	-	0.8988	89.88%
Skin irritation	+	0.8162	81.62%
Skin corrosion	+	0.6355	63.55%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4806	48.06%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6814	68.14%
skin sensitisation	+	0.7647	76.47%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.7486	74.86%
Acute Oral Toxicity (c)	III	0.8335	83.35%
Estrogen receptor binding	-	0.6488	64.88%
Androgen receptor binding	-	0.8715	87.15%
Thyroid receptor binding	-	0.5850	58.50%
Glucocorticoid receptor binding	-	0.5099	50.99%
Aromatase binding	-	0.7319	73.19%
PPAR gamma	-	0.8005	80.05%
Honey bee toxicity	-	0.4731	47.31%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9408	94.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.67%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.82%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.33%	96.77%
CHEMBL2581	P07339	Cathepsin D	84.34%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.72%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.68%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.08%	97.23%

Plants that contains it

• Cochlospermum tinctorium

Cross-Links

• PubChem: 72728369
• LOTUS: LTS0165444
• wikiData: Q105007401