Hydrogen Phosphate (Predicted)

Basic Info

FADB-China IDP2017
Molecular NameHydrogen Phosphate
Basis for prediction Calcium phosphate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4118
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.3846
2D StructureNo image
SMILESO=P([O-])([O-])O
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+0.9589
Human Intestinal AbsorptionHIA-0.9280
Caco-2 PermeabilityCaco2-0.7063
P-glycoprotein SubstrateNon-substrate0.8965
P-glycoprotein InhibitorNon-inhibitor0.9803
Non-inhibitor0.9935
Renal Organic Cation TransporterNon-inhibitor0.9579
Distribution
Subcellular localizationMitochondria0.7883
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8174
CYP450 2D6 SubstrateNon-substrate0.8424
CYP450 3A4 SubstrateNon-substrate0.7190
CYP450 1A2 InhibitorNon-inhibitor0.9059
CYP450 2C9 InhibitorNon-inhibitor0.9074
CYP450 2D6 InhibitorNon-inhibitor0.9281
CYP450 2C19 InhibitorNon-inhibitor0.8957
CYP450 3A4 InhibitorNon-inhibitor0.9403
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9818
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8544
Non-inhibitor0.9647
AMES ToxicityNon AMES toxic0.9349
CarcinogensCarcinogens 0.6524
Fish ToxicityLow FHMT0.8708
Tetrahymena Pyriformis ToxicityLow TPT0.7214
Honey Bee ToxicityHigh HBT0.8148
BiodegradationReady biodegradable0.6862
Acute Oral ToxicityIII0.7952
Carcinogenicity (Three-class)Non-required0.5719

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0948LogS
Caco-2 Permeability-0.0849LogPapp, cm/s
Rat Acute Toxicity1.8276LD50, mol/kg
Fish Toxicity1.7110pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6923pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link