Hydriodic Acid (Predicted)

Basic Info

FADB-China IDP0532
Molecular NameHydriodic Acid
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
SMILESI
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 FRCD
PubChem LinkURL Link