Methane- Niobium(1:1) (Predicted)

Basic Info

FADB-China IDP0548
Molecular NameMethane- Niobium(1:1)
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
SMILESC.[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+0.9743
Human Intestinal AbsorptionHIA+0.9906
Caco-2 PermeabilityCaco2+0.7086
P-glycoprotein SubstrateNon-substrate0.8415
P-glycoprotein InhibitorNon-inhibitor0.9727
Non-inhibitor0.9836
Renal Organic Cation TransporterNon-inhibitor0.9154
Distribution
Subcellular localizationLysosome0.6296
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7952
CYP450 2D6 SubstrateNon-substrate0.8412
CYP450 3A4 SubstrateNon-substrate0.7909
CYP450 1A2 InhibitorNon-inhibitor0.8906
CYP450 2C9 InhibitorNon-inhibitor0.9500
CYP450 2D6 InhibitorNon-inhibitor0.9695
CYP450 2C19 InhibitorNon-inhibitor0.9675
CYP450 3A4 InhibitorNon-inhibitor0.9845
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9133
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9482
Non-inhibitor0.9717
AMES ToxicityNon AMES toxic0.9601
CarcinogensCarcinogens 0.6890
Fish ToxicityLow FHMT0.6099
Tetrahymena Pyriformis ToxicityLow TPT0.6878
Honey Bee ToxicityHigh HBT0.8157
BiodegradationReady biodegradable0.6368
Acute Oral ToxicityIII0.7121
Carcinogenicity (Three-class)Non-required0.5026

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0766LogS
Caco-2 Permeability1.5029LogPapp, cm/s
Rat Acute Toxicity1.6902LD50, mol/kg
Fish Toxicity2.1601pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.2296pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link