ZincSulfate (Predicted)

Basic Info

FADB-China IDP0835
Molecular NameZincSulfate
Basis for prediction Ferrous sulfate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3226
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.3571
2D StructureNo image
SMILESO.O.O.O.O.O.O.O=S(=O)(O)O.[Zn]
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+0.9321
Human Intestinal AbsorptionHIA-0.5000
Caco-2 PermeabilityCaco2-0.6797
P-glycoprotein SubstrateNon-substrate0.8763
P-glycoprotein InhibitorNon-inhibitor0.9321
Non-inhibitor0.9919
Renal Organic Cation TransporterNon-inhibitor0.9528
Distribution
Subcellular localizationMitochondria0.5454
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8323
CYP450 2D6 SubstrateNon-substrate0.8247
CYP450 3A4 SubstrateNon-substrate0.7299
CYP450 1A2 InhibitorNon-inhibitor0.8642
CYP450 2C9 InhibitorNon-inhibitor0.8410
CYP450 2D6 InhibitorNon-inhibitor0.9137
CYP450 2C19 InhibitorNon-inhibitor0.8559
CYP450 3A4 InhibitorNon-inhibitor0.9867
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9814
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8806
Non-inhibitor0.9240
AMES ToxicityNon AMES toxic0.8908
CarcinogensCarcinogens 0.8269
Fish ToxicityLow FHMT0.5560
Tetrahymena Pyriformis ToxicityLow TPT0.8210
Honey Bee ToxicityHigh HBT0.7265
BiodegradationNot ready biodegradable0.5830
Acute Oral ToxicityIII0.7594
Carcinogenicity (Three-class)Non-required0.7075

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6350LogS
Caco-2 Permeability-0.4701LogPapp, cm/s
Rat Acute Toxicity1.8033LD50, mol/kg
Fish Toxicity1.9329pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1406pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link