[(3R)-1,1,2-tribromooct-1-en-3-yl] acetate

Details

• Internal ID: f03eea54-a1e0-46a3-845c-07df91e42c3a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(3R)-1,1,2-tribromooct-1-en-3-yl] acetate
• InChI: InChI=1S/C10H15Br3O2/c1-3-4-5-6-8(15-7(2)14)9(11)10(12)13/h8H,3-6H2,1-2H3/t8-/m1/s1
• InChI Key: VTLWFFBCGRBGDR-MRVPVSSYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅Br₃O₂
• Molecular Weight: 406.94 g/mol
• Exact Mass: 405.86017 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.85
• H-Bond Acceptor: 2
• 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	+	0.9964	99.64%
Caco-2	+	0.7166	71.66%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4737	47.37%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.9206	92.06%
OATP1B3 inhibitior	+	0.9236	92.36%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9219	92.19%
P-glycoprotein inhibitior	-	0.9184	91.84%
P-glycoprotein substrate	-	0.7964	79.64%
CYP3A4 substrate	-	0.5238	52.38%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.8225	82.25%
CYP2C9 inhibition	-	0.8299	82.99%
CYP2C19 inhibition	-	0.7661	76.61%
CYP2D6 inhibition	-	0.9011	90.11%
CYP1A2 inhibition	+	0.5350	53.50%
CYP2C8 inhibition	-	0.9284	92.84%
CYP inhibitory promiscuity	-	0.6358	63.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5381	53.81%
Carcinogenicity (trinary)	Non-required	0.5327	53.27%
Eye corrosion	+	0.7057	70.57%
Eye irritation	+	0.8243	82.43%
Skin irritation	-	0.5146	51.46%
Skin corrosion	-	0.9244	92.44%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5321	53.21%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6575	65.75%
skin sensitisation	+	0.7732	77.32%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6821	68.21%
Acute Oral Toxicity (c)	III	0.7879	78.79%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.7778	77.78%
Thyroid receptor binding	-	0.6608	66.08%
Glucocorticoid receptor binding	+	0.5402	54.02%
Aromatase binding	-	0.8419	84.19%
PPAR gamma	-	0.5465	54.65%
Honey bee toxicity	-	0.9328	93.28%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6958	69.58%
Fish aquatic toxicity	+	0.9797	97.97%

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	97.09%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.37%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.20%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.99%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.75%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.64%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.40%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.19%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.88%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.11%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.84%	95.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.81%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.13%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.12%	91.81%
CHEMBL340	P08684	Cytochrome P450 3A4	81.11%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162930632
• LOTUS: LTS0180879
• wikiData: Q105292837