Tantalum(Iii) Aluminide (Predicted)

Basic Info

FADB-China IDP0492
Molecular NameTantalum(Iii) Aluminide
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[Al].[Al].[Al].[Ta]
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+0.9418
Human Intestinal AbsorptionHIA+0.9725
Caco-2 PermeabilityCaco2+0.6261
P-glycoprotein SubstrateNon-substrate0.8455
P-glycoprotein InhibitorNon-inhibitor0.9786
Non-inhibitor0.9781
Renal Organic Cation TransporterNon-inhibitor0.9142
Distribution
Subcellular localizationLysosome0.5526
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8473
CYP450 2D6 SubstrateNon-substrate0.8257
CYP450 3A4 SubstrateNon-substrate0.8090
CYP450 1A2 InhibitorNon-inhibitor0.8748
CYP450 2C9 InhibitorNon-inhibitor0.8802
CYP450 2D6 InhibitorNon-inhibitor0.9691
CYP450 2C19 InhibitorNon-inhibitor0.9372
CYP450 3A4 InhibitorNon-inhibitor0.9832
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8287
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9621
Non-inhibitor0.9639
AMES ToxicityNon AMES toxic0.9194
CarcinogensCarcinogens 0.6655
Fish ToxicityLow FHMT0.6285
Tetrahymena Pyriformis ToxicityLow TPT0.7685
Honey Bee ToxicityHigh HBT0.7757
BiodegradationReady biodegradable0.5241
Acute Oral ToxicityIII0.5606
Carcinogenicity (Three-class)Non-required0.5025

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.8703LogS
Caco-2 Permeability1.3763LogPapp, cm/s
Rat Acute Toxicity2.0271LD50, mol/kg
Fish Toxicity1.8312pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6463pIGC50, ug/L

References

TitleData Sources
Source FRCD, T3DB
PubChem LinkURL Link