Bis(2-Ethylhexyl)-3,4,5,6- tetrabromophthalate (TBPH) (Predicted)

Basic Info

FADB-China IDP1303
Molecular NameBis(2-Ethylhexyl)-3,4,5,6- tetrabromophthalate (TBPH)
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6800
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6181
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)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+0.9436
Human Intestinal AbsorptionHIA+0.9743
Caco-2 PermeabilityCaco2+0.6267
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.7344
Non-inhibitor0.5409
Renal Organic Cation TransporterNon-inhibitor0.8475
Distribution
Subcellular localizationMitochondria0.7900
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8771
CYP450 2D6 SubstrateNon-substrate0.8471
CYP450 3A4 SubstrateNon-substrate0.5648
CYP450 1A2 InhibitorNon-inhibitor0.5079
CYP450 2C9 InhibitorNon-inhibitor0.6134
CYP450 2D6 InhibitorNon-inhibitor0.8916
CYP450 2C19 InhibitorNon-inhibitor0.5747
CYP450 3A4 InhibitorNon-inhibitor0.8777
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6729
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9159
Non-inhibitor0.7081
AMES ToxicityNon AMES toxic0.8604
CarcinogensNon-carcinogens0.7171
Fish ToxicityHigh FHMT0.9987
Tetrahymena Pyriformis ToxicityHigh TPT1.0000
Honey Bee ToxicityHigh HBT0.5381
BiodegradationNot ready biodegradable0.8678
Acute Oral ToxicityIII0.4740
Carcinogenicity (Three-class)Warning0.4553

ADMET -- Regression

Model Value Unit
Aqueous solubility-6.3320LogS
Caco-2 Permeability0.9951LogPapp, cm/s
Rat Acute Toxicity2.1534LD50, mol/kg
Fish Toxicity0.1688pLC50, mg/L
Tetrahymena Pyriformis Toxicity2.2261pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, , ToxCast & Tox21 Chemicals
PubChem LinkURL Link