Clinoptilolite (Predicted)

Basic Info

FADB-China IDP0250
Molecular NameClinoptilolite
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].[Ca].[K].[Na].[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+0.9441
Caco-2 PermeabilityCaco2-0.5268
P-glycoprotein SubstrateNon-substrate0.8227
P-glycoprotein InhibitorNon-inhibitor0.9760
Non-inhibitor0.9777
Renal Organic Cation TransporterNon-inhibitor0.9392
Distribution
Subcellular localizationMitochondria0.5777
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8282
CYP450 2D6 SubstrateNon-substrate0.8825
CYP450 3A4 SubstrateNon-substrate0.8049
CYP450 1A2 InhibitorNon-inhibitor0.8874
CYP450 2C9 InhibitorNon-inhibitor0.8803
CYP450 2D6 InhibitorNon-inhibitor0.9493
CYP450 2C19 InhibitorNon-inhibitor0.9073
CYP450 3A4 InhibitorNon-inhibitor0.9657
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9354
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9657
Non-inhibitor0.9699
AMES ToxicityNon AMES toxic0.7353
CarcinogensCarcinogens 0.5758
Fish ToxicityLow FHMT0.9301
Tetrahymena Pyriformis ToxicityLow TPT0.8312
Honey Bee ToxicityHigh HBT0.6998
BiodegradationReady biodegradable0.5459
Acute Oral ToxicityIII0.5467
Carcinogenicity (Three-class)Non-required0.6321

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.2773LogS
Caco-2 Permeability0.9038LogPapp, cm/s
Rat Acute Toxicity1.9226LD50, mol/kg
Fish Toxicity2.2822pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8653pIGC50, ug/L

References

TitleData Sources
Source T3DB, OpenFoodTox
PubChem LinkURL Link