Iodine-131 (Predicted)

Basic Info

FADB-China IDP0602
Molecular NameIodine-131
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+0.9751
Human Intestinal AbsorptionHIA+0.9744
Caco-2 PermeabilityCaco2+0.7241
P-glycoprotein SubstrateNon-substrate0.8975
P-glycoprotein InhibitorNon-inhibitor0.9772
Non-inhibitor0.9859
Renal Organic Cation TransporterNon-inhibitor0.9203
Distribution
Subcellular localizationLysosome0.5448
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8261
CYP450 2D6 SubstrateNon-substrate0.7730
CYP450 3A4 SubstrateNon-substrate0.7992
CYP450 1A2 InhibitorNon-inhibitor0.7075
CYP450 2C9 InhibitorNon-inhibitor0.8930
CYP450 2D6 InhibitorNon-inhibitor0.9469
CYP450 2C19 InhibitorNon-inhibitor0.9148
CYP450 3A4 InhibitorNon-inhibitor0.9497
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8908
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9609
Non-inhibitor0.9715
AMES ToxicityNon AMES toxic0.6195
CarcinogensCarcinogens 0.7126
Fish ToxicityLow FHMT0.5549
Tetrahymena Pyriformis ToxicityHigh TPT0.7847
Honey Bee ToxicityHigh HBT0.8366
BiodegradationNot ready biodegradable0.8303
Acute Oral ToxicityII0.7449
Carcinogenicity (Three-class)Non-required0.5497

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9124LogS
Caco-2 Permeability1.6039LogPapp, cm/s
Rat Acute Toxicity2.9992LD50, mol/kg
Fish Toxicity0.4048pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4991pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link