Nickel Aluminide (Predicted)

Basic Info

FADB-China IDP0571
Molecular NameNickel 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].[Ni]
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+0.9708
Human Intestinal AbsorptionHIA+0.9838
Caco-2 PermeabilityCaco2+0.7036
P-glycoprotein SubstrateNon-substrate0.8845
P-glycoprotein InhibitorNon-inhibitor0.9765
Non-inhibitor0.9855
Renal Organic Cation TransporterNon-inhibitor0.9104
Distribution
Subcellular localizationLysosome0.5810
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8305
CYP450 2D6 SubstrateNon-substrate0.8225
CYP450 3A4 SubstrateNon-substrate0.8072
CYP450 1A2 InhibitorNon-inhibitor0.8605
CYP450 2C9 InhibitorNon-inhibitor0.9237
CYP450 2D6 InhibitorNon-inhibitor0.9649
CYP450 2C19 InhibitorNon-inhibitor0.9410
CYP450 3A4 InhibitorNon-inhibitor0.9837
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8776
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9547
Non-inhibitor0.9725
AMES ToxicityNon AMES toxic0.9474
CarcinogensCarcinogens 0.6545
Fish ToxicityLow FHMT0.6174
Tetrahymena Pyriformis ToxicityLow TPT0.6398
Honey Bee ToxicityHigh HBT0.8134
BiodegradationReady biodegradable0.7310
Acute Oral ToxicityIII0.5860
Carcinogenicity (Three-class)Non-required0.4731

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.2327LogS
Caco-2 Permeability1.5671LogPapp, cm/s
Rat Acute Toxicity2.0868LD50, mol/kg
Fish Toxicity1.5272pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6366pIGC50, ug/L

References

TitleData Sources
Source FRCD, T3DB, IARC Carcinogens Group 1
PubChem LinkURL Link