Diphosphoric Acid (Predicted)

Basic Info

FADB-China IDP1802
Molecular NameDiphosphoric Acid
Basis for prediction Disodium dihydrogen pyrophosphate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5333
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.8182
2D StructureNo image
SMILESO=P(O)(O)OP(=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+0.9518
Human Intestinal AbsorptionHIA-0.9477
Caco-2 PermeabilityCaco2-0.8422
P-glycoprotein SubstrateNon-substrate0.8100
P-glycoprotein InhibitorNon-inhibitor0.9491
Non-inhibitor0.9675
Renal Organic Cation TransporterNon-inhibitor0.9541
Distribution
Subcellular localizationMitochondria0.7557
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8034
CYP450 2D6 SubstrateNon-substrate0.8493
CYP450 3A4 SubstrateNon-substrate0.7389
CYP450 1A2 InhibitorNon-inhibitor0.9279
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9272
CYP450 2C19 InhibitorNon-inhibitor0.9062
CYP450 3A4 InhibitorNon-inhibitor0.9365
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9741
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9111
Non-inhibitor0.9519
AMES ToxicityNon AMES toxic0.8874
CarcinogensCarcinogens 0.5815
Fish ToxicityLow FHMT0.7026
Tetrahymena Pyriformis ToxicityLow TPT0.6969
Honey Bee ToxicityHigh HBT0.7868
BiodegradationNot ready biodegradable0.7265
Acute Oral ToxicityIII0.7765
Carcinogenicity (Three-class)Non-required0.5979

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1112LogS
Caco-2 Permeability-1.0909LogPapp, cm/s
Rat Acute Toxicity2.2294LD50, mol/kg
Fish Toxicity1.6208pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2841pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link