(E,3S,4S,6S)-1,4,6-tribromo-7-chloro-3,7-dimethyloct-1-en-3-ol

Details

• Internal ID: 183db241-c269-4ce0-8ce1-48c1234767ce
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (E,3S,4S,6S)-1,4,6-tribromo-7-chloro-3,7-dimethyloct-1-en-3-ol
• SMILES (Canonical): CC(C)(C(CC(C(C)(C=CBr)O)Br)Br)Cl
• SMILES (Isomeric): C[C@](/C=C/Br)([C@H](C[C@@H](C(C)(C)Cl)Br)Br)O
• InChI: InChI=1S/C10H16Br3ClO/c1-9(2,14)7(12)6-8(13)10(3,15)4-5-11/h4-5,7-8,15H,6H2,1-3H3/b5-4+/t7-,8-,10-/m0/s1
• InChI Key: SACBKXSNWDAOPS-WYOYIEJBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆Br₃ClO
• Molecular Weight: 427.40 g/mol
• Exact Mass: 425.84193 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.5774	57.74%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5459	54.59%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9063	90.63%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8225	82.25%
P-glycoprotein inhibitior	-	0.9553	95.53%
P-glycoprotein substrate	-	0.9366	93.66%
CYP3A4 substrate	-	0.5686	56.86%
CYP2C9 substrate	-	0.8114	81.14%
CYP2D6 substrate	-	0.7847	78.47%
CYP3A4 inhibition	-	0.8998	89.98%
CYP2C9 inhibition	-	0.6792	67.92%
CYP2C19 inhibition	-	0.5606	56.06%
CYP2D6 inhibition	-	0.9062	90.62%
CYP1A2 inhibition	-	0.8420	84.20%
CYP2C8 inhibition	-	0.9369	93.69%
CYP inhibitory promiscuity	-	0.7703	77.03%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.6321	63.21%
Carcinogenicity (trinary)	Non-required	0.6303	63.03%
Eye corrosion	+	0.5658	56.58%
Eye irritation	-	0.9478	94.78%
Skin irritation	+	0.7966	79.66%
Skin corrosion	+	0.7546	75.46%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5913	59.13%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.7052	70.52%
skin sensitisation	+	0.6217	62.17%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.6468	64.68%
Acute Oral Toxicity (c)	III	0.8762	87.62%
Estrogen receptor binding	-	0.6291	62.91%
Androgen receptor binding	-	0.8538	85.38%
Thyroid receptor binding	-	0.5855	58.55%
Glucocorticoid receptor binding	+	0.5705	57.05%
Aromatase binding	-	0.7714	77.14%
PPAR gamma	-	0.7822	78.22%
Honey bee toxicity	-	0.8280	82.80%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8330	83.30%

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	93.71%	97.25%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.37%	83.57%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.36%	89.34%
CHEMBL2581	P07339	Cathepsin D	86.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.07%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.78%	94.73%
CHEMBL2885	P07451	Carbonic anhydrase III	85.72%	87.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.91%	92.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.98%	85.94%
CHEMBL1907	P15144	Aminopeptidase N	82.94%	93.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.60%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.21%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.06%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162916139
• LOTUS: LTS0274777
• wikiData: Q105248759