Hydrobromic Acid (Predicted)

Basic Info

FADB-China IDP0547
Molecular NameHydrobromic Acid
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILESBr
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+0.9771
Human Intestinal AbsorptionHIA+0.9929
Caco-2 PermeabilityCaco2+0.7249
P-glycoprotein SubstrateNon-substrate0.8972
P-glycoprotein InhibitorNon-inhibitor0.9778
Non-inhibitor0.9790
Renal Organic Cation TransporterNon-inhibitor0.9103
Distribution
Subcellular localizationLysosome0.6313
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8422
CYP450 2D6 SubstrateNon-substrate0.6657
CYP450 3A4 SubstrateNon-substrate0.7960
CYP450 1A2 InhibitorNon-inhibitor0.7671
CYP450 2C9 InhibitorNon-inhibitor0.8619
CYP450 2D6 InhibitorNon-inhibitor0.9629
CYP450 2C19 InhibitorNon-inhibitor0.8947
CYP450 3A4 InhibitorNon-inhibitor0.9667
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8858
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9688
Non-inhibitor0.9675
AMES ToxicityAMES toxic0.7931
CarcinogensCarcinogens 0.7287
Fish ToxicityLow FHMT0.5210
Tetrahymena Pyriformis ToxicityHigh TPT0.9712
Honey Bee ToxicityHigh HBT0.8421
BiodegradationNot ready biodegradable0.7008
Acute Oral ToxicityII0.4938
Carcinogenicity (Three-class)Warning0.5391

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1857LogS
Caco-2 Permeability1.6016LogPapp, cm/s
Rat Acute Toxicity2.4767LD50, mol/kg
Fish Toxicity0.4866pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.3016pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link