1,8-Dibromo-6-(bromomethylidene)-2,7-dichloro-2-methyloctan-3-ol

Details

• Internal ID: 60a2d109-149f-45a7-bb3c-a94deff77415
• Taxonomy: Organohalogen compounds > Halohydrins > Chlorohydrins
• IUPAC Name: 1,8-dibromo-6-(bromomethylidene)-2,7-dichloro-2-methyloctan-3-ol
• SMILES (Canonical): CC(CBr)(C(CCC(=CBr)C(CBr)Cl)O)Cl
• SMILES (Isomeric): CC(CBr)(C(CCC(=CBr)C(CBr)Cl)O)Cl
• InChI: InChI=1S/C10H15Br3Cl2O/c1-10(15,6-13)9(16)3-2-7(4-11)8(14)5-12/h4,8-9,16H,2-3,5-6H2,1H3
• InChI Key: YSWYAMBFCRENQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅Br₃Cl₂O
• Molecular Weight: 461.80 g/mol
• Exact Mass: 459.80296 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.5835	58.35%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4623	46.23%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9037	90.37%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7620	76.20%
P-glycoprotein inhibitior	-	0.9471	94.71%
P-glycoprotein substrate	-	0.7496	74.96%
CYP3A4 substrate	-	0.5376	53.76%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.7340	73.40%
CYP3A4 inhibition	-	0.8394	83.94%
CYP2C9 inhibition	-	0.7864	78.64%
CYP2C19 inhibition	-	0.7591	75.91%
CYP2D6 inhibition	-	0.8970	89.70%
CYP1A2 inhibition	-	0.6910	69.10%
CYP2C8 inhibition	-	0.9387	93.87%
CYP inhibitory promiscuity	-	0.8796	87.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5558	55.58%
Carcinogenicity (trinary)	Non-required	0.4987	49.87%
Eye corrosion	-	0.7712	77.12%
Eye irritation	-	0.9768	97.68%
Skin irritation	-	0.5177	51.77%
Skin corrosion	-	0.8412	84.12%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4712	47.12%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.7159	71.59%
skin sensitisation	+	0.7423	74.23%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7767	77.67%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.4801	48.01%
Acute Oral Toxicity (c)	III	0.5761	57.61%
Estrogen receptor binding	-	0.6021	60.21%
Androgen receptor binding	-	0.7613	76.13%
Thyroid receptor binding	+	0.5768	57.68%
Glucocorticoid receptor binding	+	0.7218	72.18%
Aromatase binding	-	0.6848	68.48%
PPAR gamma	-	0.5453	54.53%
Honey bee toxicity	-	0.5846	58.46%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9016	90.16%

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	98.34%	97.25%
CHEMBL240	Q12809	HERG	94.18%	89.76%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.97%	89.34%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.74%	97.29%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.71%	97.23%
CHEMBL2885	P07451	Carbonic anhydrase III	89.29%	87.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.44%	92.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.26%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.31%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.66%	94.73%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.25%	98.05%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.81%	95.69%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.69%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	80.80%	89.63%

Plants that contains it

• Incarvillea sinensis

Cross-Links

• PubChem: 73836628
• LOTUS: LTS0008561
• wikiData: Q105131593