(3R,6R)-7-bromo-3-(bromomethyl)-3,6-dichloro-7-methyloct-1-ene

Details

• Internal ID: e79fc490-8311-4060-b214-37c23a9599f9
• Taxonomy: Organohalogen compounds > Organochlorides
• IUPAC Name: (3R,6R)-7-bromo-3-(bromomethyl)-3,6-dichloro-7-methyloct-1-ene
• SMILES (Canonical): CC(C)(C(CCC(CBr)(C=C)Cl)Cl)Br
• SMILES (Isomeric): CC(C)([C@@H](CC[C@](CBr)(C=C)Cl)Cl)Br
• InChI: InChI=1S/C10H16Br2Cl2/c1-4-10(14,7-11)6-5-8(13)9(2,3)12/h4,8H,1,5-7H2,2-3H3/t8-,10+/m1/s1
• InChI Key: VHVSYKNPIGTGLL-SCZZXKLOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆Br₂Cl₂
• Molecular Weight: 366.94 g/mol
• Exact Mass: 365.89753 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.11
• 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	+	0.9859	98.59%
Caco-2	+	0.6168	61.68%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5604	56.04%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9235	92.35%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7812	78.12%
P-glycoprotein inhibitior	-	0.9457	94.57%
P-glycoprotein substrate	-	0.9191	91.91%
CYP3A4 substrate	-	0.5578	55.78%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.7627	76.27%
CYP3A4 inhibition	-	0.9077	90.77%
CYP2C9 inhibition	-	0.8265	82.65%
CYP2C19 inhibition	-	0.7326	73.26%
CYP2D6 inhibition	-	0.8971	89.71%
CYP1A2 inhibition	-	0.6552	65.52%
CYP2C8 inhibition	-	0.9358	93.58%
CYP inhibitory promiscuity	-	0.8184	81.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5353	53.53%
Carcinogenicity (trinary)	Non-required	0.5643	56.43%
Eye corrosion	+	0.7772	77.72%
Eye irritation	-	0.8970	89.70%
Skin irritation	+	0.6444	64.44%
Skin corrosion	-	0.7927	79.27%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4907	49.07%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.8077	80.77%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.6859	68.59%
Nephrotoxicity	+	0.5376	53.76%
Acute Oral Toxicity (c)	III	0.7327	73.27%
Estrogen receptor binding	-	0.8078	80.78%
Androgen receptor binding	-	0.8367	83.67%
Thyroid receptor binding	-	0.6973	69.73%
Glucocorticoid receptor binding	+	0.7069	70.69%
Aromatase binding	-	0.7880	78.80%
PPAR gamma	-	0.6367	63.67%
Honey bee toxicity	-	0.5735	57.35%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9892	98.92%

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	90.10%	97.25%
CHEMBL1907	P15144	Aminopeptidase N	89.25%	93.31%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.36%	89.34%
CHEMBL2581	P07339	Cathepsin D	87.06%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.74%	94.73%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.91%	97.23%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.10%	85.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162849716
• LOTUS: LTS0097592
• wikiData: Q105286634