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CID 22832843

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID e3659819-28cc-40e7-a708-890f6067bdd3
Taxonomy Organoheterocyclic compounds > Dioxanes > 1,4-dioxanes
IUPAC Name
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H21BrO5/c1-9-15-12(19)8-11(18)10(17)4-2-5-14(21-15)13(20-9)6-3-7-16/h2,5-7,9-15,17-19H,4,8H2,1H3/b5-2-/t3?,9-,10+,11+,12+,13+,14+,15+/m0/s1
InChI Key GEVKOOUPSKXLKX-SIZZQVNSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H21BrO5
Molecular Weight 361.23 g/mol
Exact Mass 360.05724 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 0.10
Atomic LogP (AlogP) 1.02
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 22832843

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8402 84.02%
Caco-2 - 0.8003 80.03%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4007 40.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8974 89.74%
OATP1B3 inhibitior + 0.9700 97.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9702 97.02%
P-glycoprotein inhibitior - 0.9071 90.71%
P-glycoprotein substrate - 0.8081 80.81%
CYP3A4 substrate + 0.5557 55.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7734 77.34%
CYP3A4 inhibition - 0.7066 70.66%
CYP2C9 inhibition - 0.9385 93.85%
CYP2C19 inhibition - 0.9078 90.78%
CYP2D6 inhibition - 0.9272 92.72%
CYP1A2 inhibition - 0.8467 84.67%
CYP2C8 inhibition - 0.8405 84.05%
CYP inhibitory promiscuity - 0.9557 95.57%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9322 93.22%
Carcinogenicity (trinary) Danger 0.4076 40.76%
Eye corrosion - 0.9625 96.25%
Eye irritation - 0.9930 99.30%
Skin irritation - 0.6603 66.03%
Skin corrosion - 0.8776 87.76%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.5211 52.11%
skin sensitisation - 0.7660 76.60%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.5674 56.74%
Acute Oral Toxicity (c) III 0.5447 54.47%
Estrogen receptor binding - 0.5722 57.22%
Androgen receptor binding - 0.6684 66.84%
Thyroid receptor binding - 0.5638 56.38%
Glucocorticoid receptor binding + 0.5599 55.99%
Aromatase binding - 0.5132 51.32%
PPAR gamma + 0.5360 53.60%
Honey bee toxicity - 0.7197 71.97%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.5703 57.03%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 90.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.07% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.04% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.10% 91.07%
CHEMBL230 P35354 Cyclooxygenase-2 85.64% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.63% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.20% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.87% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 22832843
LOTUS LTS0258896
wikiData Q105007355