Aluminium carbide (Predicted)

Basic Info

FADB-China IDP0665
Molecular NameAluminium carbide
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
SMILESC.C.C.[Al].[Al].[Al].[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+0.9501
Human Intestinal AbsorptionHIA+0.9795
Caco-2 PermeabilityCaco2+0.6431
P-glycoprotein SubstrateNon-substrate0.7975
P-glycoprotein InhibitorNon-inhibitor0.9747
Non-inhibitor0.9750
Renal Organic Cation TransporterNon-inhibitor0.9249
Distribution
Subcellular localizationLysosome0.6306
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8271
CYP450 2D6 SubstrateNon-substrate0.8325
CYP450 3A4 SubstrateNon-substrate0.7629
CYP450 1A2 InhibitorNon-inhibitor0.9050
CYP450 2C9 InhibitorNon-inhibitor0.9167
CYP450 2D6 InhibitorNon-inhibitor0.9611
CYP450 2C19 InhibitorNon-inhibitor0.9461
CYP450 3A4 InhibitorNon-inhibitor0.9736
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8835
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9674
Non-inhibitor0.9544
AMES ToxicityNon AMES toxic0.9446
CarcinogensCarcinogens 0.7387
Fish ToxicityLow FHMT0.6303
Tetrahymena Pyriformis ToxicityLow TPT0.6648
Honey Bee ToxicityHigh HBT0.7726
BiodegradationNot ready biodegradable0.6210
Acute Oral ToxicityIII0.6022
Carcinogenicity (Three-class)Non-required0.5655

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1709LogS
Caco-2 Permeability1.3568LogPapp, cm/s
Rat Acute Toxicity1.3745LD50, mol/kg
Fish Toxicity2.4618pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.1756pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link