Tribromoacetic acid (Predicted)

Basic Info

FADB-China IDP2627
Molecular NameTribromoacetic acid
Basis for prediction Narcolan
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5714
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6333
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESO=C(O)C(Br)(Br)Br
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+0.9820
Human Intestinal AbsorptionHIA+0.9888
Caco-2 PermeabilityCaco2+0.5375
P-glycoprotein SubstrateNon-substrate0.9027
P-glycoprotein InhibitorNon-inhibitor0.9875
Non-inhibitor0.9658
Renal Organic Cation TransporterNon-inhibitor0.9471
Distribution
Subcellular localizationMitochondria0.7815
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8388
CYP450 2D6 SubstrateNon-substrate0.8697
CYP450 3A4 SubstrateNon-substrate0.7740
CYP450 1A2 InhibitorNon-inhibitor0.7345
CYP450 2C9 InhibitorNon-inhibitor0.8765
CYP450 2D6 InhibitorNon-inhibitor0.9397
CYP450 2C19 InhibitorNon-inhibitor0.9071
CYP450 3A4 InhibitorNon-inhibitor0.9446
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9913
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9902
Non-inhibitor0.9689
AMES ToxicityAMES toxic0.8544
CarcinogensCarcinogens 0.5968
Fish ToxicityHigh FHMT0.6880
Tetrahymena Pyriformis ToxicityHigh TPT0.8841
Honey Bee ToxicityHigh HBT0.8591
BiodegradationNot ready biodegradable0.7146
Acute Oral ToxicityII0.5219
Carcinogenicity (Three-class)Non-required0.5962

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.8758LogS
Caco-2 Permeability1.2320LogPapp, cm/s
Rat Acute Toxicity2.4323LD50, mol/kg
Fish Toxicity1.5264pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7757pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link