Niobium(V) bromide (Predicted)

Basic Info

FADB-China IDP0684
Molecular NameNiobium(V) 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
SMILESBr.Br.Br.Br.[Br-].[Nb]
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+0.9485
Human Intestinal AbsorptionHIA+0.8754
Caco-2 PermeabilityCaco2+0.6020
P-glycoprotein SubstrateNon-substrate0.8682
P-glycoprotein InhibitorNon-inhibitor0.9853
Non-inhibitor0.9674
Renal Organic Cation TransporterNon-inhibitor0.9200
Distribution
Subcellular localizationLysosome0.5865
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8580
CYP450 2D6 SubstrateNon-substrate0.7248
CYP450 3A4 SubstrateNon-substrate0.7852
CYP450 1A2 InhibitorNon-inhibitor0.7828
CYP450 2C9 InhibitorNon-inhibitor0.7776
CYP450 2D6 InhibitorNon-inhibitor0.9426
CYP450 2C19 InhibitorNon-inhibitor0.8606
CYP450 3A4 InhibitorNon-inhibitor0.9486
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8542
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9689
Non-inhibitor0.9491
AMES ToxicityAMES toxic0.7009
CarcinogensCarcinogens 0.7014
Fish ToxicityLow FHMT0.5150
Tetrahymena Pyriformis ToxicityHigh TPT0.8981
Honey Bee ToxicityHigh HBT0.7782
BiodegradationNot ready biodegradable0.6345
Acute Oral ToxicityIII0.4897
Carcinogenicity (Three-class)Warning0.4659

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0855LogS
Caco-2 Permeability1.3365LogPapp, cm/s
Rat Acute Toxicity2.4486LD50, mol/kg
Fish Toxicity0.9100pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9699pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link