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Hydroperoxydiethyl peroxide

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 b3301d11-a324-47da-ad9b-e30dca6d5174
Taxonomy Organic oxygen compounds > Organic hydroperoxides
IUPAC Name 1-ethylperoxy-1-hydroperoxyethane
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C4H10O4/c1-3-6-8-4(2)7-5/h4-5H,3H2,1-2H3
InChI Key PKLRNOIIJPCHSR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C4H10O4
Molecular Weight 122.12 g/mol
Exact Mass 122.05790880 g/mol
Topological Polar Surface Area (TPSA) 47.90 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.79
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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138343-26-7
1-ethylperoxy-1-hydroperoxyethane
alpha-Hydroperoxy diethyl peroxide
BRN 4796731
Hydroperoxide, 1-(ethyldioxy)ethyl
Alpha-hydroperoxydiethyl peroxide
1-(Ethylperoxy)ethane-1-peroxol
DTXSID70930067

2D Structure

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2D Structure of Hydroperoxydiethyl peroxide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8471 84.71%
Caco-2 - 0.5931 59.31%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Mitochondria 0.6874 68.74%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.9288 92.88%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9326 93.26%
P-glycoprotein inhibitior - 0.9763 97.63%
P-glycoprotein substrate - 0.9640 96.40%
CYP3A4 substrate - 0.6872 68.72%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.7996 79.96%
CYP3A4 inhibition - 0.9608 96.08%
CYP2C9 inhibition - 0.9044 90.44%
CYP2C19 inhibition - 0.8983 89.83%
CYP2D6 inhibition - 0.9327 93.27%
CYP1A2 inhibition - 0.9072 90.72%
CYP2C8 inhibition - 0.9818 98.18%
CYP inhibitory promiscuity - 0.9308 93.08%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.6217 62.17%
Eye corrosion + 0.7176 71.76%
Eye irritation + 0.8929 89.29%
Skin irritation - 0.6005 60.05%
Skin corrosion - 0.5296 52.96%
Ames mutagenesis - 0.5983 59.83%
Human Ether-a-go-go-Related Gene inhibition - 0.7699 76.99%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.6704 67.04%
skin sensitisation - 0.7314 73.14%
Respiratory toxicity - 0.8333 83.33%
Reproductive toxicity - 0.7778 77.78%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity + 0.6343 63.43%
Acute Oral Toxicity (c) III 0.6667 66.67%
Estrogen receptor binding - 0.8495 84.95%
Androgen receptor binding - 0.9135 91.35%
Thyroid receptor binding - 0.7659 76.59%
Glucocorticoid receptor binding - 0.9177 91.77%
Aromatase binding - 0.8287 82.87%
PPAR gamma - 0.7845 78.45%
Honey bee toxicity - 0.8996 89.96%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.8600 86.00%
Fish aquatic toxicity - 0.5867 58.67%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.16% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 88.46% 83.82%
CHEMBL2581 P07339 Cathepsin D 87.81% 98.95%
CHEMBL2885 P07451 Carbonic anhydrase III 85.34% 87.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.52% 96.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 3035689
LOTUS LTS0237963
wikiData Q82905266