Radium Bromide (Predicted)

Basic Info

FADB-China IDP0495
Molecular NameRadium Bromide
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-].[Ra]
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+0.9725
Human Intestinal AbsorptionHIA+0.9231
Caco-2 PermeabilityCaco2+0.6632
P-glycoprotein SubstrateNon-substrate0.8986
P-glycoprotein InhibitorNon-inhibitor0.9844
Non-inhibitor0.9783
Renal Organic Cation TransporterNon-inhibitor0.9168
Distribution
Subcellular localizationLysosome0.6117
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8422
CYP450 2D6 SubstrateNon-substrate0.7012
CYP450 3A4 SubstrateNon-substrate0.7825
CYP450 1A2 InhibitorNon-inhibitor0.7602
CYP450 2C9 InhibitorNon-inhibitor0.8249
CYP450 2D6 InhibitorNon-inhibitor0.9365
CYP450 2C19 InhibitorNon-inhibitor0.8628
CYP450 3A4 InhibitorNon-inhibitor0.9520
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8978
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9628
Non-inhibitor0.9612
AMES ToxicityAMES toxic0.6633
CarcinogensCarcinogens 0.6922
Fish ToxicityHigh FHMT0.5000
Tetrahymena Pyriformis ToxicityHigh TPT0.9427
Honey Bee ToxicityHigh HBT0.8142
BiodegradationReady biodegradable0.5902
Acute Oral ToxicityIII0.4990
Carcinogenicity (Three-class)Warning0.4834

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3852LogS
Caco-2 Permeability1.5144LogPapp, cm/s
Rat Acute Toxicity2.5133LD50, mol/kg
Fish Toxicity0.5987pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1019pIGC50, ug/L

References

TitleData Sources
Source FRCD, T3DB
PubChem LinkURL Link