Aluminium Hydroxide (Predicted)

Basic Info

FADB-China IDP0488
Molecular NameAluminium Hydroxide
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
SMILESO.O.O.[Al]
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+0.8219
Human Intestinal AbsorptionHIA+0.9443
Caco-2 PermeabilityCaco2+0.5000
P-glycoprotein SubstrateNon-substrate0.8243
P-glycoprotein InhibitorNon-inhibitor0.9823
Non-inhibitor0.9787
Renal Organic Cation TransporterNon-inhibitor0.9387
Distribution
Subcellular localizationMitochondria0.5980
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8282
CYP450 2D6 SubstrateNon-substrate0.9094
CYP450 3A4 SubstrateNon-substrate0.8270
CYP450 1A2 InhibitorNon-inhibitor0.9385
CYP450 2C9 InhibitorNon-inhibitor0.9289
CYP450 2D6 InhibitorNon-inhibitor0.9706
CYP450 2C19 InhibitorNon-inhibitor0.9558
CYP450 3A4 InhibitorNon-inhibitor0.9708
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9504
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9658
Non-inhibitor0.9761
AMES ToxicityNon AMES toxic0.8027
CarcinogensCarcinogens 0.6178
Fish ToxicityLow FHMT0.9308
Tetrahymena Pyriformis ToxicityLow TPT0.8865
Honey Bee ToxicityHigh HBT0.7264
BiodegradationReady biodegradable0.5511
Acute Oral ToxicityIII0.5222
Carcinogenicity (Three-class)Non-required0.6375

ADMET -- Regression

Model Value Unit
Aqueous solubility0.3575LogS
Caco-2 Permeability0.9457LogPapp, cm/s
Rat Acute Toxicity1.5974LD50, mol/kg
Fish Toxicity2.4828pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.1652pIGC50, ug/L

References

TitleData Sources
Source FRCD, T3DB
PubChem LinkURL Link