ATTAPULGITE (Predicted)

Basic Info

FADB-China IDP0359
Molecular NameATTAPULGITE
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.O.O.O.O.O.O.O.O.O.O.O.[Al].[Al].[Mg].[Mg].[OH-].[Si].[Si].[Si].[Si]
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+0.8106
Human Intestinal AbsorptionHIA-0.7019
Caco-2 PermeabilityCaco2-0.5645
P-glycoprotein SubstrateNon-substrate0.8165
P-glycoprotein InhibitorNon-inhibitor0.9881
Non-inhibitor0.9781
Renal Organic Cation TransporterNon-inhibitor0.9456
Distribution
Subcellular localizationMitochondria0.5480
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8312
CYP450 2D6 SubstrateNon-substrate0.8771
CYP450 3A4 SubstrateNon-substrate0.7862
CYP450 1A2 InhibitorNon-inhibitor0.8757
CYP450 2C9 InhibitorNon-inhibitor0.8775
CYP450 2D6 InhibitorNon-inhibitor0.9401
CYP450 2C19 InhibitorNon-inhibitor0.9047
CYP450 3A4 InhibitorNon-inhibitor0.9447
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9515
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9611
Non-inhibitor0.9740
AMES ToxicityNon AMES toxic0.8196
CarcinogensCarcinogens 0.5203
Fish ToxicityLow FHMT0.9012
Tetrahymena Pyriformis ToxicityLow TPT0.9082
Honey Bee ToxicityHigh HBT0.6840
BiodegradationReady biodegradable0.8589
Acute Oral ToxicityIII0.6050
Carcinogenicity (Three-class)Non-required0.6653

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.2618LogS
Caco-2 Permeability0.6228LogPapp, cm/s
Rat Acute Toxicity1.9119LD50, mol/kg
Fish Toxicity1.9697pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0049pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link