DEUTERIUM OXIDE (Predicted)

Basic Info

FADB-China IDP0342
Molecular NameDEUTERIUM OXIDE
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]O[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+0.9707
Human Intestinal AbsorptionHIA+0.9438
Caco-2 PermeabilityCaco2+0.7437
P-glycoprotein SubstrateNon-substrate0.8706
P-glycoprotein InhibitorNon-inhibitor0.9844
Non-inhibitor0.9843
Renal Organic Cation TransporterNon-inhibitor0.9249
Distribution
Subcellular localizationLysosome0.4730
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8203
CYP450 2D6 SubstrateNon-substrate0.9169
CYP450 3A4 SubstrateNon-substrate0.8370
CYP450 1A2 InhibitorNon-inhibitor0.8905
CYP450 2C9 InhibitorNon-inhibitor0.9678
CYP450 2D6 InhibitorNon-inhibitor0.9736
CYP450 2C19 InhibitorNon-inhibitor0.9682
CYP450 3A4 InhibitorNon-inhibitor0.9865
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9561
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9380
Non-inhibitor0.9768
AMES ToxicityNon AMES toxic0.8632
CarcinogensCarcinogens 0.6792
Fish ToxicityLow FHMT0.8636
Tetrahymena Pyriformis ToxicityLow TPT0.5344
Honey Bee ToxicityHigh HBT0.8090
BiodegradationReady biodegradable0.7290
Acute Oral ToxicityII0.5226
Carcinogenicity (Three-class)Non-required0.6345

ADMET -- Regression

Model Value Unit
Aqueous solubility0.7768LogS
Caco-2 Permeability1.4258LogPapp, cm/s
Rat Acute Toxicity2.1029LD50, mol/kg
Fish Toxicity1.9863pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0080pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link