(1E,3R,4S,5E)-1,4,8-tribromo-3,7-dichloro-3,7-dimethylocta-1,5-diene

Details

• Internal ID: 7877f091-7e41-4dbc-8a8d-4c2dee508d11
• Taxonomy: Organohalogen compounds > Vinyl halides > Vinyl bromides
• IUPAC Name: (1E,3R,4S,5E)-1,4,8-tribromo-3,7-dichloro-3,7-dimethylocta-1,5-diene
• SMILES (Canonical): CC(CBr)(C=CC(C(C)(C=CBr)Cl)Br)Cl
• SMILES (Isomeric): C[C@@](/C=C/Br)([C@H](/C=C/C(C)(CBr)Cl)Br)Cl
• InChI: InChI=1S/C10H13Br3Cl2/c1-9(14,7-12)4-3-8(13)10(2,15)5-6-11/h3-6,8H,7H2,1-2H3/b4-3+,6-5+/t8-,9?,10+/m0/s1
• InChI Key: GLSFBAAWNMTDGV-ZPRXWFESSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃Br₃Cl₂
• Molecular Weight: 443.80 g/mol
• Exact Mass: 441.79239 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.60
• 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	+	0.7384	73.84%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4932	49.32%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.8646	86.46%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7170	71.70%
P-glycoprotein inhibitior	-	0.9475	94.75%
P-glycoprotein substrate	-	0.9233	92.33%
CYP3A4 substrate	-	0.5468	54.68%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.8017	80.17%
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	-	0.8993	89.93%
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	-	0.9122	91.22%
Skin irritation	+	0.8162	81.62%
Skin corrosion	+	0.6355	63.55%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6129	61.29%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.7262	72.62%
skin sensitisation	+	0.7647	76.47%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5810	58.10%
Acute Oral Toxicity (c)	III	0.8335	83.35%
Estrogen receptor binding	-	0.8030	80.30%
Androgen receptor binding	-	0.9302	93.02%
Thyroid receptor binding	-	0.6703	67.03%
Glucocorticoid receptor binding	-	0.4787	47.87%
Aromatase binding	-	0.6991	69.91%
PPAR gamma	-	0.7635	76.35%
Honey bee toxicity	-	0.6347	63.47%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
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	89.82%	89.34%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.31%	85.94%
CHEMBL2581	P07339	Cathepsin D	84.55%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.40%	97.25%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.02%	92.29%
CHEMBL1907	P15144	Aminopeptidase N	81.93%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	81.88%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.76%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.21%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21630855
• LOTUS: LTS0154186
• wikiData: Q105011243