Alpha-Zearalenol (Predicted)

Basic Info

FADB-China IDP2243
Molecular NameAlpha-Zearalenol
Basis for prediction Zearalenone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7805
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9474
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCC1CCCC(O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
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+0.6232
Human Intestinal AbsorptionHIA+0.9774
Caco-2 PermeabilityCaco2+0.6384
P-glycoprotein SubstrateSubstrate0.7665
P-glycoprotein InhibitorNon-inhibitor0.9861
Non-inhibitor0.9729
Renal Organic Cation TransporterNon-inhibitor0.9107
Distribution
Subcellular localizationMitochondria0.6120
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7044
CYP450 2D6 SubstrateNon-substrate0.8247
CYP450 3A4 SubstrateSubstrate0.5154
CYP450 1A2 InhibitorInhibitor0.7660
CYP450 2C9 InhibitorNon-inhibitor0.8937
CYP450 2D6 InhibitorNon-inhibitor0.9007
CYP450 2C19 InhibitorNon-inhibitor0.7246
CYP450 3A4 InhibitorInhibitor0.7682
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8975
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9040
Non-inhibitor0.8444
AMES ToxicityNon AMES toxic0.8792
CarcinogensNon-carcinogens0.9616
Fish ToxicityHigh FHMT0.9724
Tetrahymena Pyriformis ToxicityHigh TPT0.9973
Honey Bee ToxicityHigh HBT0.7104
BiodegradationReady biodegradable0.5709
Acute Oral ToxicityIII0.3986
Carcinogenicity (Three-class)Non-required0.6604

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1683LogS
Caco-2 Permeability0.7022LogPapp, cm/s
Rat Acute Toxicity2.1384LD50, mol/kg
Fish Toxicity1.0197pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0235pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB, OpenFoodTox
PubChem LinkURL Link