Aluminium dodecaboride (Predicted)

Basic Info

FADB-China IDP0666
Molecular NameAluminium dodecaboride
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].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B]
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+0.9455
Human Intestinal AbsorptionHIA+0.9726
Caco-2 PermeabilityCaco2+0.6509
P-glycoprotein SubstrateNon-substrate0.8460
P-glycoprotein InhibitorNon-inhibitor0.9807
Non-inhibitor0.9784
Renal Organic Cation TransporterNon-inhibitor0.9145
Distribution
Subcellular localizationLysosome0.5561
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8473
CYP450 2D6 SubstrateNon-substrate0.8291
CYP450 3A4 SubstrateNon-substrate0.8163
CYP450 1A2 InhibitorNon-inhibitor0.8951
CYP450 2C9 InhibitorNon-inhibitor0.8978
CYP450 2D6 InhibitorNon-inhibitor0.9754
CYP450 2C19 InhibitorNon-inhibitor0.9515
CYP450 3A4 InhibitorNon-inhibitor0.9850
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8328
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9621
Non-inhibitor0.9663
AMES ToxicityNon AMES toxic0.9390
CarcinogensCarcinogens 0.6791
Fish ToxicityLow FHMT0.6292
Tetrahymena Pyriformis ToxicityLow TPT0.7918
Honey Bee ToxicityHigh HBT0.7834
BiodegradationReady biodegradable0.5258
Acute Oral ToxicityIII0.5553
Carcinogenicity (Three-class)Non-required0.4947

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.7100LogS
Caco-2 Permeability1.4049LogPapp, cm/s
Rat Acute Toxicity1.9458LD50, mol/kg
Fish Toxicity1.8648pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7260pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link