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Benzoyl 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 92e82cda-2b81-4938-bbd9-d77b7f5d13b8
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoyl peroxides
IUPAC Name benzoyl benzenecarboperoxoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H
InChI Key OMPJBNCRMGITSC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H10O4
Molecular Weight 242.23 g/mol
Exact Mass 242.05790880 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.62
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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94-36-0
Dibenzoyl peroxide
Peroxide, dibenzoyl
Benzoyl superoxide
Benzoperoxide
Lucidol
Panoxyl
Acetoxyl
Persadox
Benoxyl
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Benzoyl Peroxide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9648 96.48%
Caco-2 + 0.7443 74.43%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Mitochondria 0.8133 81.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9733 97.33%
OATP1B3 inhibitior + 0.9509 95.09%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.5716 57.16%
P-glycoprotein inhibitior - 0.9118 91.18%
P-glycoprotein substrate - 0.9964 99.64%
CYP3A4 substrate - 0.8097 80.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8044 80.44%
CYP3A4 inhibition - 0.9604 96.04%
CYP2C9 inhibition - 0.7265 72.65%
CYP2C19 inhibition - 0.8180 81.80%
CYP2D6 inhibition - 0.9455 94.55%
CYP1A2 inhibition + 0.5054 50.54%
CYP2C8 inhibition - 0.8445 84.45%
CYP inhibitory promiscuity - 0.7642 76.42%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5816 58.16%
Carcinogenicity (trinary) Non-required 0.6064 60.64%
Eye corrosion - 0.5761 57.61%
Eye irritation + 0.9937 99.37%
Skin irritation - 0.7250 72.50%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7516 75.16%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.7428 74.28%
skin sensitisation + 0.9333 93.33%
Respiratory toxicity - 0.8778 87.78%
Reproductive toxicity - 0.9667 96.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity + 0.4871 48.71%
Acute Oral Toxicity (c) IV 0.6304 63.04%
Estrogen receptor binding - 0.5416 54.16%
Androgen receptor binding - 0.8527 85.27%
Thyroid receptor binding - 0.7784 77.84%
Glucocorticoid receptor binding - 0.9154 91.54%
Aromatase binding + 0.5910 59.10%
PPAR gamma - 0.8699 86.99%
Honey bee toxicity - 0.9787 97.87%
Biodegradation + 0.7750 77.50%
Crustacea aquatic toxicity - 0.7055 70.55%
Fish aquatic toxicity + 0.9928 99.28%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1293235 P02545 Prelamin-A/C 6.3 nM
6.3 nM
 Potency
Potency
 via CMAUP
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.84% 94.62%
CHEMBL221 P23219 Cyclooxygenase-1 89.88% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.80% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.46% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.39% 95.56%
CHEMBL2581 P07339 Cathepsin D 82.53% 98.95%
CHEMBL2535 P11166 Glucose transporter 81.76% 98.75%
CHEMBL4267 P37173 TGF-beta receptor type II 80.25% 88.18%

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.
Arabidopsis thaliana
Gynochthodes parvifolia
Onychium lucidum

Cross-Links

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PubChem 7187
NPASS NPC261181
ChEMBL CHEMBL1200370
LOTUS LTS0208295
wikiData Q411424