[(2S)-1,1-dibromoheptan-2-yl] acetate

Details

• Internal ID: 5d843818-caa2-4812-a5b7-92787cc8a6c2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(2S)-1,1-dibromoheptan-2-yl] acetate
• SMILES (Canonical): CCCCCC(C(Br)Br)OC(=O)C
• SMILES (Isomeric): CCCCC[C@@H](C(Br)Br)OC(=O)C
• InChI: InChI=1S/C9H16Br2O2/c1-3-4-5-6-8(9(10)11)13-7(2)12/h8-9H,3-6H2,1-2H3/t8-/m0/s1
• InChI Key: MYUVWSPZLFHJGG-QMMMGPOBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆Br₂O₂
• Molecular Weight: 316.03 g/mol
• Exact Mass: 315.94966 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.61
• 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	+	0.9962	99.62%
Caco-2	+	0.7300	73.00%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6072	60.72%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9375	93.75%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9727	97.27%
P-glycoprotein inhibitior	-	0.9494	94.94%
P-glycoprotein substrate	-	0.8791	87.91%
CYP3A4 substrate	-	0.5579	55.79%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.8633	86.33%
CYP3A4 inhibition	-	0.9260	92.60%
CYP2C9 inhibition	-	0.8472	84.72%
CYP2C19 inhibition	-	0.8216	82.16%
CYP2D6 inhibition	-	0.9006	90.06%
CYP1A2 inhibition	+	0.6068	60.68%
CYP2C8 inhibition	-	0.9603	96.03%
CYP inhibitory promiscuity	-	0.8165	81.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5369	53.69%
Carcinogenicity (trinary)	Non-required	0.6048	60.48%
Eye corrosion	+	0.9585	95.85%
Eye irritation	-	0.5108	51.08%
Skin irritation	+	0.5167	51.67%
Skin corrosion	-	0.8339	83.39%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6574	65.74%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6200	62.00%
skin sensitisation	+	0.8187	81.87%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.7195	71.95%
Acute Oral Toxicity (c)	III	0.8661	86.61%
Estrogen receptor binding	-	0.7992	79.92%
Androgen receptor binding	-	0.7709	77.09%
Thyroid receptor binding	-	0.6975	69.75%
Glucocorticoid receptor binding	-	0.6384	63.84%
Aromatase binding	-	0.8595	85.95%
PPAR gamma	-	0.6434	64.34%
Honey bee toxicity	-	0.9501	95.01%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6148	61.48%
Fish aquatic toxicity	+	0.9241	92.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.66%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.85%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.01%	85.94%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.26%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.91%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.08%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.40%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.13%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.13%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.82%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	81.98%	98.03%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.89%	92.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163013299
• LOTUS: LTS0218138
• wikiData: Q105175199