CID 163009139

Details

• Internal ID: 9f8c28a5-59f2-45a4-beb8-20be7f10136a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• SMILES (Canonical): CCC(C1CC=CCC(O1)C(CC(C=C=CBr)OC(=O)C)OC(=O)C)Br
• SMILES (Isomeric): CC[C@@H]([C@H]1CC=CC[C@H](O1)[C@H](C[C@@H](C=C=CBr)OC(=O)C)OC(=O)C)Br
• InChI: InChI=1S/C19H26Br2O5/c1-4-16(21)17-9-5-6-10-18(26-17)19(25-14(3)23)12-15(8-7-11-20)24-13(2)22/h5-6,8,11,15-19H,4,9-10,12H2,1-3H3/t7?,15-,16+,17-,18+,19+/m1/s1
• InChI Key: FUPATMDWGLYFMG-ACLHWCFASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆Br₂O₅
• Molecular Weight: 494.20 g/mol
• Exact Mass: 494.01265 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9705	97.05%
Caco-2	-	0.6274	62.74%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6138	61.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8594	85.94%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7027	70.27%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.6861	68.61%
CYP3A4 substrate	+	0.5899	58.99%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.8642	86.42%
CYP3A4 inhibition	-	0.7618	76.18%
CYP2C9 inhibition	-	0.6992	69.92%
CYP2C19 inhibition	-	0.5895	58.95%
CYP2D6 inhibition	-	0.9274	92.74%
CYP1A2 inhibition	-	0.7275	72.75%
CYP2C8 inhibition	-	0.6712	67.12%
CYP inhibitory promiscuity	-	0.7735	77.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5589	55.89%
Carcinogenicity (trinary)	Non-required	0.5604	56.04%
Eye corrosion	-	0.7289	72.89%
Eye irritation	-	0.9769	97.69%
Skin irritation	-	0.7242	72.42%
Skin corrosion	-	0.9098	90.98%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8069	80.69%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6782	67.82%
skin sensitisation	-	0.6011	60.11%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.6958	69.58%
Acute Oral Toxicity (c)	III	0.6463	64.63%
Estrogen receptor binding	+	0.8252	82.52%
Androgen receptor binding	-	0.7058	70.58%
Thyroid receptor binding	+	0.5513	55.13%
Glucocorticoid receptor binding	+	0.6417	64.17%
Aromatase binding	-	0.5981	59.81%
PPAR gamma	+	0.5178	51.78%
Honey bee toxicity	-	0.7685	76.85%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9695	96.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.53%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.51%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.47%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.64%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.00%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.76%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.32%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.35%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.20%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.99%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	82.96%	89.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.74%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.36%	96.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.28%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163009139
• LOTUS: LTS0138765
• wikiData: Q105001918