(3,5-Diacetyloxy-4-bromophenyl) acetate

Details

• Internal ID: a63592e6-b352-4ee3-807a-12c3f31d4f0f
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (3,5-diacetyloxy-4-bromophenyl) acetate
• SMILES (Canonical): CC(=O)OC1=CC(=C(C(=C1)OC(=O)C)Br)OC(=O)C
• SMILES (Isomeric): CC(=O)OC1=CC(=C(C(=C1)OC(=O)C)Br)OC(=O)C
• InChI: InChI=1S/C12H11BrO6/c1-6(14)17-9-4-10(18-7(2)15)12(13)11(5-9)19-8(3)16/h4-5H,1-3H3
• InChI Key: AZAPGKDONINFLN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₁BrO₆
• Molecular Weight: 331.12 g/mol
• Exact Mass: 329.97390 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	-	0.5912	59.12%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7192	71.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9671	96.71%
OATP1B3 inhibitior	+	0.9665	96.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8764	87.64%
P-glycoprotein inhibitior	-	0.8881	88.81%
P-glycoprotein substrate	-	0.9740	97.40%
CYP3A4 substrate	-	0.6670	66.70%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8535	85.35%
CYP3A4 inhibition	-	0.9053	90.53%
CYP2C9 inhibition	-	0.8207	82.07%
CYP2C19 inhibition	-	0.7163	71.63%
CYP2D6 inhibition	-	0.9550	95.50%
CYP1A2 inhibition	+	0.7527	75.27%
CYP2C8 inhibition	-	0.9340	93.40%
CYP inhibitory promiscuity	-	0.7700	77.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5987	59.87%
Carcinogenicity (trinary)	Non-required	0.4560	45.60%
Eye corrosion	-	0.7183	71.83%
Eye irritation	+	0.9103	91.03%
Skin irritation	-	0.7134	71.34%
Skin corrosion	-	0.9187	91.87%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6258	62.58%
Micronuclear	+	0.6208	62.08%
Hepatotoxicity	+	0.5814	58.14%
skin sensitisation	-	0.7772	77.72%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.7112	71.12%
Acute Oral Toxicity (c)	III	0.8021	80.21%
Estrogen receptor binding	+	0.7271	72.71%
Androgen receptor binding	-	0.5149	51.49%
Thyroid receptor binding	-	0.7772	77.72%
Glucocorticoid receptor binding	-	0.5395	53.95%
Aromatase binding	+	0.6106	61.06%
PPAR gamma	+	0.6469	64.69%
Honey bee toxicity	-	0.7123	71.23%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5804	58.04%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.38%	96.09%
CHEMBL4208	P20618	Proteasome component C5	85.73%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.26%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.95%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.28%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.82%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.43%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14339094
• LOTUS: LTS0142028
• wikiData: Q104921552