Zearalanone (Predicted)

Basic Info

FADB-China IDP1831
Molecular NameZearalanone
Basis for prediction Zeranol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7805
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9515
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCC1CCCC(=O)CCCCCc2cc(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+0.6124
Human Intestinal AbsorptionHIA+0.8410
Caco-2 PermeabilityCaco2+0.6328
P-glycoprotein SubstrateSubstrate0.6909
P-glycoprotein InhibitorNon-inhibitor0.9914
Non-inhibitor0.9525
Renal Organic Cation TransporterNon-inhibitor0.8902
Distribution
Subcellular localizationMitochondria0.6993
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7156
CYP450 2D6 SubstrateNon-substrate0.8090
CYP450 3A4 SubstrateNon-substrate0.5272
CYP450 1A2 InhibitorInhibitor0.6923
CYP450 2C9 InhibitorNon-inhibitor0.8299
CYP450 2D6 InhibitorNon-inhibitor0.9089
CYP450 2C19 InhibitorNon-inhibitor0.7884
CYP450 3A4 InhibitorInhibitor0.6451
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9477
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8809
Non-inhibitor0.8366
AMES ToxicityNon AMES toxic0.9152
CarcinogensNon-carcinogens0.9508
Fish ToxicityHigh FHMT0.9352
Tetrahymena Pyriformis ToxicityHigh TPT0.9382
Honey Bee ToxicityHigh HBT0.6302
BiodegradationReady biodegradable0.5675
Acute Oral ToxicityIII0.4663
Carcinogenicity (Three-class)Non-required0.7332

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9386LogS
Caco-2 Permeability0.5771LogPapp, cm/s
Rat Acute Toxicity1.8518LD50, mol/kg
Fish Toxicity0.9398pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8703pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China, OpenFoodTox
PubChem LinkURL Link