Indium-111 (Predicted)

Basic Info

FADB-China IDP0348
Molecular NameIndium-111
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[In]
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+0.9733
Human Intestinal AbsorptionHIA+0.9838
Caco-2 PermeabilityCaco2+0.7354
P-glycoprotein SubstrateNon-substrate0.8810
P-glycoprotein InhibitorNon-inhibitor0.9787
Non-inhibitor0.9858
Renal Organic Cation TransporterNon-inhibitor0.9108
Distribution
Subcellular localizationLysosome0.5856
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8305
CYP450 2D6 SubstrateNon-substrate0.8255
CYP450 3A4 SubstrateNon-substrate0.8145
CYP450 1A2 InhibitorNon-inhibitor0.8813
CYP450 2C9 InhibitorNon-inhibitor0.9392
CYP450 2D6 InhibitorNon-inhibitor0.9716
CYP450 2C19 InhibitorNon-inhibitor0.9571
CYP450 3A4 InhibitorNon-inhibitor0.9855
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8820
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9547
Non-inhibitor0.9746
AMES ToxicityNon AMES toxic0.9633
CarcinogensCarcinogens 0.6640
Fish ToxicityLow FHMT0.6181
Tetrahymena Pyriformis ToxicityLow TPT0.6631
Honey Bee ToxicityHigh HBT0.8213
BiodegradationReady biodegradable0.7326
Acute Oral ToxicityIII0.5846
Carcinogenicity (Three-class)Warning0.4769

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0958LogS
Caco-2 Permeability1.6017LogPapp, cm/s
Rat Acute Toxicity2.0135LD50, mol/kg
Fish Toxicity1.5413pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7156pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, T3DB
PubChem LinkURL Link