DEUTERIUM (Predicted)

Basic Info

FADB-China IDP0375
Molecular NameDEUTERIUM
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[H][H]
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+0.9756
Human Intestinal AbsorptionHIA+0.9838
Caco-2 PermeabilityCaco2+0.7687
P-glycoprotein SubstrateNon-substrate0.8815
P-glycoprotein InhibitorNon-inhibitor0.9808
Non-inhibitor0.9860
Renal Organic Cation TransporterNon-inhibitor0.9111
Distribution
Subcellular localizationLysosome0.5904
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8466
CYP450 2D6 SubstrateNon-substrate0.8294
CYP450 3A4 SubstrateNon-substrate0.8231
CYP450 1A2 InhibitorNon-inhibitor0.9010
CYP450 2C9 InhibitorNon-inhibitor0.9515
CYP450 2D6 InhibitorNon-inhibitor0.9770
CYP450 2C19 InhibitorNon-inhibitor0.9688
CYP450 3A4 InhibitorNon-inhibitor0.9895
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8864
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9547
Non-inhibitor0.9766
AMES ToxicityNon AMES toxic0.9757
CarcinogensCarcinogens 0.6775
Fish ToxicityLow FHMT0.6187
Tetrahymena Pyriformis ToxicityLow TPT0.6893
Honey Bee ToxicityHigh HBT0.8392
BiodegradationReady biodegradable0.7343
Acute Oral ToxicityIII0.5824
Carcinogenicity (Three-class)Warning0.4936

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.9500LogS
Caco-2 Permeability1.6374LogPapp, cm/s
Rat Acute Toxicity1.9304LD50, mol/kg
Fish Toxicity1.5562pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7997pIGC50, ug/L

References

TitleData Sources
Source FRCD, T3DB, IARC Carcinogens Group 1
PubChem LinkURL Link