Dihydrogen Phosphate (Predicted)

Basic Info

FADB-China IDP2026
Molecular NameDihydrogen Phosphate
Basis for prediction Calcium phosphate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.2941
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+0.9207
Human Intestinal AbsorptionHIA-0.9770
Caco-2 PermeabilityCaco2-0.7879
P-glycoprotein SubstrateNon-substrate0.8476
P-glycoprotein InhibitorNon-inhibitor0.9826
Non-inhibitor0.9914
Renal Organic Cation TransporterNon-inhibitor0.9565
Distribution
Subcellular localizationMitochondria0.7720
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7927
CYP450 2D6 SubstrateNon-substrate0.8404
CYP450 3A4 SubstrateNon-substrate0.7313
CYP450 1A2 InhibitorNon-inhibitor0.9194
CYP450 2C9 InhibitorNon-inhibitor0.9058
CYP450 2D6 InhibitorNon-inhibitor0.9299
CYP450 2C19 InhibitorNon-inhibitor0.9126
CYP450 3A4 InhibitorNon-inhibitor0.9441
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9794
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9063
Non-inhibitor0.9560
AMES ToxicityNon AMES toxic0.9246
CarcinogensCarcinogens 0.5888
Fish ToxicityLow FHMT0.7571
Tetrahymena Pyriformis ToxicityLow TPT0.7796
Honey Bee ToxicityHigh HBT0.7666
BiodegradationReady biodegradable0.5362
Acute Oral ToxicityIII0.8068
Carcinogenicity (Three-class)Non-required0.6076

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1147LogS
Caco-2 Permeability-0.5564LogPapp, cm/s
Rat Acute Toxicity1.8817LD50, mol/kg
Fish Toxicity1.9074pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6742pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link