Zilpaterol Hydrochloride (Predicted)

Basic Info

FADB-China IDP0063
Molecular NameZilpaterol Hydrochloride
Basis for prediction Zilpaterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9853
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9500
2D StructureNo image
SMILESCC(C)NC1CCn2c(=O)[nH]c3cccc(c32)C1O.Cl
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-0.7363
Human Intestinal AbsorptionHIA+0.9974
Caco-2 PermeabilityCaco2-0.5830
P-glycoprotein SubstrateSubstrate0.6161
P-glycoprotein InhibitorNon-inhibitor0.9413
Non-inhibitor0.6879
Renal Organic Cation TransporterNon-inhibitor0.7928
Distribution
Subcellular localizationMitochondria0.5800
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6460
CYP450 2D6 SubstrateNon-substrate0.7621
CYP450 3A4 SubstrateSubstrate0.6968
CYP450 1A2 InhibitorNon-inhibitor0.5528
CYP450 2C9 InhibitorNon-inhibitor0.7696
CYP450 2D6 InhibitorNon-inhibitor0.8024
CYP450 2C19 InhibitorNon-inhibitor0.7122
CYP450 3A4 InhibitorNon-inhibitor0.6985
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5234
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9121
Inhibitor0.5000
AMES ToxicityNon AMES toxic0.6359
CarcinogensNon-carcinogens0.8796
Fish ToxicityHigh FHMT0.8563
Tetrahymena Pyriformis ToxicityHigh TPT0.9391
Honey Bee ToxicityLow HBT0.7904
BiodegradationNot ready biodegradable0.9960
Acute Oral ToxicityIII0.6124
Carcinogenicity (Three-class)Non-required0.6528

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1120LogS
Caco-2 Permeability1.0406LogPapp, cm/s
Rat Acute Toxicity2.5228LD50, mol/kg
Fish Toxicity1.4704pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3711pIGC50, ug/L

References

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