(3S,6R)-6-bromo-3-(bromomethyl)-3,7-dichloro-2,7-dimethyloct-1-ene

Details

• Internal ID: 28364645-ac36-4dba-af32-fb539635368f
• Taxonomy: Organohalogen compounds > Organochlorides
• IUPAC Name: (3S,6R)-6-bromo-3-(bromomethyl)-3,7-dichloro-2,7-dimethyloct-1-ene
• SMILES (Canonical): CC(=C)C(CCC(C(C)(C)Cl)Br)(CBr)Cl
• SMILES (Isomeric): CC(=C)[C@@](CC[C@H](C(C)(C)Cl)Br)(CBr)Cl
• InChI: InChI=1S/C11H18Br2Cl2/c1-8(2)11(15,7-12)6-5-9(13)10(3,4)14/h9H,1,5-7H2,2-4H3/t9-,11-/m1/s1
• InChI Key: KUUDAYGDPFGRRR-MWLCHTKSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈Br₂Cl₂
• Molecular Weight: 380.97 g/mol
• Exact Mass: 379.91318 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.50
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9841	98.41%
Caco-2	+	0.6647	66.47%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5036	50.36%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9314	93.14%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6881	68.81%
P-glycoprotein inhibitior	-	0.9502	95.02%
P-glycoprotein substrate	-	0.8177	81.77%
CYP3A4 substrate	-	0.5272	52.72%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.7627	76.27%
CYP3A4 inhibition	-	0.8864	88.64%
CYP2C9 inhibition	-	0.7761	77.61%
CYP2C19 inhibition	-	0.7003	70.03%
CYP2D6 inhibition	-	0.8990	89.90%
CYP1A2 inhibition	-	0.7064	70.64%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	-	0.7181	71.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5147	51.47%
Carcinogenicity (trinary)	Non-required	0.4827	48.27%
Eye corrosion	+	0.4692	46.92%
Eye irritation	-	0.8691	86.91%
Skin irritation	+	0.6688	66.88%
Skin corrosion	-	0.7338	73.38%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4762	47.62%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.7205	72.05%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.6539	65.39%
Nephrotoxicity	+	0.6918	69.18%
Acute Oral Toxicity (c)	III	0.7680	76.80%
Estrogen receptor binding	-	0.8491	84.91%
Androgen receptor binding	-	0.8247	82.47%
Thyroid receptor binding	-	0.6091	60.91%
Glucocorticoid receptor binding	-	0.4806	48.06%
Aromatase binding	-	0.5886	58.86%
PPAR gamma	+	0.5386	53.86%
Honey bee toxicity	-	0.6941	69.41%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9922	99.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.61%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.73%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	88.71%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	88.08%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.75%	85.94%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.42%	89.34%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.07%	92.29%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.84%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.25%	94.45%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.49%	90.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.04%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163185431
• LOTUS: LTS0092382
• wikiData: Q105146372