Peroxide, Bis(4-Chlorobenzoyl) (Predicted)

Basic Info

FADB-China IDP1773
Molecular NamePeroxide, Bis(4-Chlorobenzoyl)
Basis for prediction Benzoyl peroxide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5758
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8274
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESO=C(OOC(=O)c1ccc(Cl)cc1)c1ccc(Cl)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+0.9845
Human Intestinal AbsorptionHIA+0.9765
Caco-2 PermeabilityCaco2+0.6086
P-glycoprotein SubstrateNon-substrate0.7802
P-glycoprotein InhibitorNon-inhibitor0.8704
Non-inhibitor0.9705
Renal Organic Cation TransporterNon-inhibitor0.9015
Distribution
Subcellular localizationMitochondria0.8386
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8477
CYP450 2D6 SubstrateNon-substrate0.9184
CYP450 3A4 SubstrateNon-substrate0.6639
CYP450 1A2 InhibitorInhibitor0.6951
CYP450 2C9 InhibitorNon-inhibitor0.5928
CYP450 2D6 InhibitorNon-inhibitor0.9267
CYP450 2C19 InhibitorNon-inhibitor0.5000
CYP450 3A4 InhibitorNon-inhibitor0.9249
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7332
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9774
Non-inhibitor0.9496
AMES ToxicityNon AMES toxic0.8814
CarcinogensNon-carcinogens0.6029
Fish ToxicityHigh FHMT0.9941
Tetrahymena Pyriformis ToxicityHigh TPT0.9952
Honey Bee ToxicityHigh HBT0.6516
BiodegradationNot ready biodegradable0.7962
Acute Oral ToxicityIII0.7071
Carcinogenicity (Three-class)Non-required0.5684

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.5157LogS
Caco-2 Permeability0.7518LogPapp, cm/s
Rat Acute Toxicity1.9266LD50, mol/kg
Fish Toxicity-0.6076pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0257pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link