Zearalenone (Predicted)

Basic Info

FADB-China IDP2235
Molecular NameZearalenone
Basis for prediction Zearalenol
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+0.6088
Human Intestinal AbsorptionHIA+0.9535
Caco-2 PermeabilityCaco2+0.6456
P-glycoprotein SubstrateSubstrate0.6906
P-glycoprotein InhibitorNon-inhibitor0.9807
Non-inhibitor0.9352
Renal Organic Cation TransporterNon-inhibitor0.9043
Distribution
Subcellular localizationMitochondria0.5368
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7236
CYP450 2D6 SubstrateNon-substrate0.8290
CYP450 3A4 SubstrateNon-substrate0.5498
CYP450 1A2 InhibitorInhibitor0.6895
CYP450 2C9 InhibitorNon-inhibitor0.8490
CYP450 2D6 InhibitorNon-inhibitor0.9160
CYP450 2C19 InhibitorNon-inhibitor0.7595
CYP450 3A4 InhibitorInhibitor0.7960
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9208
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8399
Non-inhibitor0.8640
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.9531
Fish ToxicityHigh FHMT0.9772
Tetrahymena Pyriformis ToxicityHigh TPT0.9849
Honey Bee ToxicityHigh HBT0.6726
BiodegradationNot ready biodegradable0.5304
Acute Oral ToxicityIV0.6128
Carcinogenicity (Three-class)Non-required0.7238

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3527LogS
Caco-2 Permeability0.5403LogPapp, cm/s
Rat Acute Toxicity1.3302LD50, mol/kg
Fish Toxicity0.5423pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2102pIGC50, ug/L

References

TitleData Sources
Source OpenFoodTox, ToxCast & Tox21 Chemicals, CAC Veterinary Drug, ToxinDB, T3DB, IARC Carcinogens Group 3
PubChem LinkURL Link