Bromide (Predicted)

Basic Info

FADB-China IDP0333
Molecular NameBromide
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
SMILES[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+0.9749
Human Intestinal AbsorptionHIA+0.9232
Caco-2 PermeabilityCaco2+0.6956
P-glycoprotein SubstrateNon-substrate0.8990
P-glycoprotein InhibitorNon-inhibitor0.9861
Non-inhibitor0.9786
Renal Organic Cation TransporterNon-inhibitor0.9171
Distribution
Subcellular localizationLysosome0.6169
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8422
CYP450 2D6 SubstrateNon-substrate0.6864
CYP450 3A4 SubstrateNon-substrate0.7897
CYP450 1A2 InhibitorNon-inhibitor0.7769
CYP450 2C9 InhibitorNon-inhibitor0.8414
CYP450 2D6 InhibitorNon-inhibitor0.9441
CYP450 2C19 InhibitorNon-inhibitor0.8844
CYP450 3A4 InhibitorNon-inhibitor0.9558
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9021
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9628
Non-inhibitor0.9637
AMES ToxicityAMES toxic0.6885
CarcinogensCarcinogens 0.7028
Fish ToxicityHigh FHMT0.5000
Tetrahymena Pyriformis ToxicityHigh TPT0.9423
Honey Bee ToxicityHigh HBT0.8221
BiodegradationReady biodegradable0.5920
Acute Oral ToxicityIII0.4813
Carcinogenicity (Three-class)Warning0.5032

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.2582LogS
Caco-2 Permeability1.5473LogPapp, cm/s
Rat Acute Toxicity2.4967LD50, mol/kg
Fish Toxicity0.5529pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1350pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, FRCD, T3DB
PubChem LinkURL Link