Sulfate ion (Predicted)

Basic Info

FADB-China IDP0008
Molecular NameSulfate ion
Basis for prediction Ferrous sulfate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9091
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.8333
2D StructureNo image
SMILESO=S(=O)([O-])[O-]
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+0.9675
Human Intestinal AbsorptionHIA+0.7488
Caco-2 PermeabilityCaco2-0.6330
P-glycoprotein SubstrateNon-substrate0.9142
P-glycoprotein InhibitorNon-inhibitor0.9238
Non-inhibitor0.9906
Renal Organic Cation TransporterNon-inhibitor0.9526
Distribution
Subcellular localizationMitochondria0.5303
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8775
CYP450 2D6 SubstrateNon-substrate0.8242
CYP450 3A4 SubstrateNon-substrate0.7069
CYP450 1A2 InhibitorNon-inhibitor0.7947
CYP450 2C9 InhibitorNon-inhibitor0.7720
CYP450 2D6 InhibitorNon-inhibitor0.9183
CYP450 2C19 InhibitorNon-inhibitor0.7729
CYP450 3A4 InhibitorNon-inhibitor0.9783
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9607
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7987
Non-inhibitor0.9475
AMES ToxicityNon AMES toxic0.5815
CarcinogensCarcinogens 0.8218
Fish ToxicityLow FHMT0.6442
Tetrahymena Pyriformis ToxicityLow TPT0.7756
Honey Bee ToxicityHigh HBT0.7943
BiodegradationReady biodegradable0.9437
Acute Oral ToxicityIII0.6112
Carcinogenicity (Three-class)Non-required0.6684

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.7079LogS
Caco-2 Permeability0.1731LogPapp, cm/s
Rat Acute Toxicity2.3865LD50, mol/kg
Fish Toxicity1.6821pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0039pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link