Aluminium hydride (Predicted)

Basic Info

FADB-China IDP0667
Molecular NameAluminium hydride
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[AlH3]
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+0.9733
Human Intestinal AbsorptionHIA+0.9838
Caco-2 PermeabilityCaco2+0.7354
P-glycoprotein SubstrateNon-substrate0.8810
P-glycoprotein InhibitorNon-inhibitor0.9787
Non-inhibitor0.9858
Renal Organic Cation TransporterNon-inhibitor0.9108
Distribution
Subcellular localizationLysosome0.5856
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8305
CYP450 2D6 SubstrateNon-substrate0.8255
CYP450 3A4 SubstrateNon-substrate0.8145
CYP450 1A2 InhibitorNon-inhibitor0.8813
CYP450 2C9 InhibitorNon-inhibitor0.9392
CYP450 2D6 InhibitorNon-inhibitor0.9716
CYP450 2C19 InhibitorNon-inhibitor0.9571
CYP450 3A4 InhibitorNon-inhibitor0.9855
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8820
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9547
Non-inhibitor0.9746
AMES ToxicityNon AMES toxic0.9633
CarcinogensCarcinogens 0.6640
Fish ToxicityLow FHMT0.6181
Tetrahymena Pyriformis ToxicityLow TPT0.6631
Honey Bee ToxicityHigh HBT0.8213
BiodegradationReady biodegradable0.7326
Acute Oral ToxicityIII0.5846
Carcinogenicity (Three-class)Warning0.4769

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0958LogS
Caco-2 Permeability1.6017LogPapp, cm/s
Rat Acute Toxicity2.0135LD50, mol/kg
Fish Toxicity1.5413pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7156pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link