Tetrabromophenolphthalein (Predicted)

Basic Info

FADB-China IDP2685
Molecular NameTetrabromophenolphthalein
Basis for prediction Phenolphthalein
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5604
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8632
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESO=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
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+0.8641
Human Intestinal AbsorptionHIA+0.9929
Caco-2 PermeabilityCaco2+0.5107
P-glycoprotein SubstrateNon-substrate0.5488
P-glycoprotein InhibitorNon-inhibitor0.9436
Non-inhibitor0.7037
Renal Organic Cation TransporterNon-inhibitor0.8910
Distribution
Subcellular localizationMitochondria0.5668
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7867
CYP450 2D6 SubstrateNon-substrate0.8831
CYP450 3A4 SubstrateNon-substrate0.5959
CYP450 1A2 InhibitorNon-inhibitor0.9327
CYP450 2C9 InhibitorInhibitor0.6039
CYP450 2D6 InhibitorNon-inhibitor0.9240
CYP450 2C19 InhibitorNon-inhibitor0.8729
CYP450 3A4 InhibitorNon-inhibitor0.5054
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5421
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9880
Non-inhibitor0.8456
AMES ToxicityNon AMES toxic0.9284
CarcinogensNon-carcinogens0.8964
Fish ToxicityHigh FHMT0.9951
Tetrahymena Pyriformis ToxicityHigh TPT0.9870
Honey Bee ToxicityHigh HBT0.7309
BiodegradationNot ready biodegradable0.9965
Acute Oral ToxicityIII0.7179
Carcinogenicity (Three-class)Danger0.3980

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2967LogS
Caco-2 Permeability0.7433LogPapp, cm/s
Rat Acute Toxicity2.8110LD50, mol/kg
Fish Toxicity-0.1572pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1210pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link