(2R,3S,4R,6R)-1,4,7-tribromo-3,6-dichloro-3,7-dimethyloctan-2-ol

Details

• Internal ID: 7b3f827f-a8b8-4168-a9e1-3f3804a3c8f2
• Taxonomy: Organohalogen compounds > Halohydrins > Chlorohydrins
• IUPAC Name: (2R,3S,4R,6R)-1,4,7-tribromo-3,6-dichloro-3,7-dimethyloctan-2-ol
• InChI: InChI=1S/C10H17Br3Cl2O/c1-9(2,13)7(14)4-6(12)10(3,15)8(16)5-11/h6-8,16H,4-5H2,1-3H3/t6-,7-,8+,10-/m1/s1
• InChI Key: KQVXETPFCBHLRH-BDNRQGISSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇Br₃Cl₂O
• Molecular Weight: 463.90 g/mol
• Exact Mass: 461.81861 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.67
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	-	0.6145	61.45%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6325	63.25%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9134	91.34%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7275	72.75%
P-glycoprotein inhibitior	-	0.9130	91.30%
P-glycoprotein substrate	-	0.8509	85.09%
CYP3A4 substrate	-	0.5810	58.10%
CYP2C9 substrate	-	0.8176	81.76%
CYP2D6 substrate	-	0.7152	71.52%
CYP3A4 inhibition	-	0.9354	93.54%
CYP2C9 inhibition	-	0.7822	78.22%
CYP2C19 inhibition	-	0.6123	61.23%
CYP2D6 inhibition	-	0.8968	89.68%
CYP1A2 inhibition	-	0.8050	80.50%
CYP2C8 inhibition	-	0.9550	95.50%
CYP inhibitory promiscuity	-	0.8640	86.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	+	0.6117	61.17%
Carcinogenicity (trinary)	Non-required	0.7171	71.71%
Eye corrosion	+	0.5273	52.73%
Eye irritation	-	0.8253	82.53%
Skin irritation	+	0.7455	74.55%
Skin corrosion	-	0.5516	55.16%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6402	64.02%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	+	0.6506	65.06%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.5854	58.54%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	-	0.5115	51.15%
Androgen receptor binding	-	0.8132	81.32%
Thyroid receptor binding	+	0.5337	53.37%
Glucocorticoid receptor binding	+	0.5927	59.27%
Aromatase binding	-	0.5432	54.32%
PPAR gamma	-	0.7133	71.33%
Honey bee toxicity	-	0.7969	79.69%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.4688	46.88%

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	96.17%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.23%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.72%	89.34%
CHEMBL2885	P07451	Carbonic anhydrase III	80.24%	87.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163086500
• LOTUS: LTS0228051
• wikiData: Q105144834