1,2-bis(2-ethylhexyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate (Predicted)

Basic Info

FADB-China IDP1302
Molecular Name1,2-bis(2-ethylhexyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6800
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.5993
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCCCCC(CC)COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCC(CC)CCCC
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+0.9501
Human Intestinal AbsorptionHIA+0.9821
Caco-2 PermeabilityCaco2+0.6343
P-glycoprotein SubstrateNon-substrate0.5123
P-glycoprotein InhibitorNon-inhibitor0.7800
Non-inhibitor0.6974
Renal Organic Cation TransporterNon-inhibitor0.8547
Distribution
Subcellular localizationMitochondria0.8508
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8515
CYP450 2D6 SubstrateNon-substrate0.8585
CYP450 3A4 SubstrateNon-substrate0.5222
CYP450 1A2 InhibitorInhibitor0.5408
CYP450 2C9 InhibitorNon-inhibitor0.6096
CYP450 2D6 InhibitorNon-inhibitor0.8817
CYP450 2C19 InhibitorNon-inhibitor0.5000
CYP450 3A4 InhibitorNon-inhibitor0.8699
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6784
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8757
Non-inhibitor0.7337
AMES ToxicityNon AMES toxic0.8954
CarcinogensNon-carcinogens0.6659
Fish ToxicityHigh FHMT0.9988
Tetrahymena Pyriformis ToxicityHigh TPT1.0000
Honey Bee ToxicityHigh HBT0.5072
BiodegradationNot ready biodegradable0.8545
Acute Oral ToxicityIII0.4465
Carcinogenicity (Three-class)Non-required0.4731

ADMET -- Regression

Model Value Unit
Aqueous solubility-6.2825LogS
Caco-2 Permeability0.9949LogPapp, cm/s
Rat Acute Toxicity2.0547LD50, mol/kg
Fish Toxicity0.0047pLC50, mg/L
Tetrahymena Pyriformis Toxicity2.0887pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link