Peroxide, Bis(4-Methylbenzoyl) (Predicted)

Basic Info

FADB-China IDP1771
Molecular NamePeroxide, Bis(4-Methylbenzoyl)
Basis for prediction Benzoyl peroxide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5758
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9056
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESCc1ccc(C(=O)OOC(=O)c2ccc(C)cc2)cc1
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9721
Human Intestinal AbsorptionHIA+0.9808
Caco-2 PermeabilityCaco2+0.6571
P-glycoprotein SubstrateNon-substrate0.7017
P-glycoprotein InhibitorNon-inhibitor0.7256
Non-inhibitor0.9207
Renal Organic Cation TransporterNon-inhibitor0.9094
Distribution
Subcellular localizationMitochondria0.8365
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8224
CYP450 2D6 SubstrateNon-substrate0.9255
CYP450 3A4 SubstrateNon-substrate0.6477
CYP450 1A2 InhibitorNon-inhibitor0.5961
CYP450 2C9 InhibitorNon-inhibitor0.6977
CYP450 2D6 InhibitorNon-inhibitor0.9464
CYP450 2C19 InhibitorNon-inhibitor0.8198
CYP450 3A4 InhibitorNon-inhibitor0.9298
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7130
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9860
Non-inhibitor0.9470
AMES ToxicityNon AMES toxic0.8602
CarcinogensNon-carcinogens0.5583
Fish ToxicityHigh FHMT0.9785
Tetrahymena Pyriformis ToxicityHigh TPT0.9403
Honey Bee ToxicityHigh HBT0.6667
BiodegradationReady biodegradable0.5484
Acute Oral ToxicityIII0.5481
Carcinogenicity (Three-class)Non-required0.6598

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6637LogS
Caco-2 Permeability0.8315LogPapp, cm/s
Rat Acute Toxicity1.8758LD50, mol/kg
Fish Toxicity0.1858pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7786pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link