Iodide (Predicted)

Basic Info

FADB-China IDP0221
Molecular NameIodide
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILES[I-]
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+0.9727
Human Intestinal AbsorptionHIA+0.7648
Caco-2 PermeabilityCaco2+0.6948
P-glycoprotein SubstrateNon-substrate0.8993
P-glycoprotein InhibitorNon-inhibitor0.9857
Non-inhibitor0.9857
Renal Organic Cation TransporterNon-inhibitor0.9265
Distribution
Subcellular localizationLysosome0.5251
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8261
CYP450 2D6 SubstrateNon-substrate0.7762
CYP450 3A4 SubstrateNon-substrate0.7929
CYP450 1A2 InhibitorNon-inhibitor0.7239
CYP450 2C9 InhibitorNon-inhibitor0.8695
CYP450 2D6 InhibitorNon-inhibitor0.9204
CYP450 2C19 InhibitorNon-inhibitor0.9016
CYP450 3A4 InhibitorNon-inhibitor0.9337
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9065
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9535
Non-inhibitor0.9680
AMES ToxicityNon AMES toxic0.7005
CarcinogensCarcinogens 0.6865
Fish ToxicityLow FHMT0.5387
Tetrahymena Pyriformis ToxicityHigh TPT0.6557
Honey Bee ToxicityHigh HBT0.8164
BiodegradationNot ready biodegradable0.5898
Acute Oral ToxicityII0.6940
Carcinogenicity (Three-class)Non-required0.5624

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9409LogS
Caco-2 Permeability1.5495LogPapp, cm/s
Rat Acute Toxicity2.9579LD50, mol/kg
Fish Toxicity0.4747pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3788pIGC50, ug/L

References

TitleData Sources
Source T3DB, OpenFoodTox
PubChem LinkURL Link