Diphosphate (Predicted)

Basic Info

FADB-China IDP1796
Molecular NameDiphosphate
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+0.9868
Human Intestinal AbsorptionHIA-0.7458
Caco-2 PermeabilityCaco2-0.6915
P-glycoprotein SubstrateNon-substrate0.8723
P-glycoprotein InhibitorNon-inhibitor0.9435
Non-inhibitor0.9596
Renal Organic Cation TransporterNon-inhibitor0.9497
Distribution
Subcellular localizationMitochondria0.7984
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8692
CYP450 2D6 SubstrateNon-substrate0.8528
CYP450 3A4 SubstrateNon-substrate0.7126
CYP450 1A2 InhibitorNon-inhibitor0.8947
CYP450 2C9 InhibitorNon-inhibitor0.8759
CYP450 2D6 InhibitorNon-inhibitor0.9335
CYP450 2C19 InhibitorNon-inhibitor0.8574
CYP450 3A4 InhibitorNon-inhibitor0.9413
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9653
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8422
Non-inhibitor0.9730
AMES ToxicityNon AMES toxic0.8280
CarcinogensCarcinogens 0.6317
Fish ToxicityLow FHMT0.6447
Tetrahymena Pyriformis ToxicityHigh TPT0.5000
Honey Bee ToxicityHigh HBT0.8424
BiodegradationReady biodegradable0.8350
Acute Oral ToxicityI0.4090
Carcinogenicity (Three-class)Non-required0.5011

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.4018LogS
Caco-2 Permeability-0.1211LogPapp, cm/s
Rat Acute Toxicity2.9431LD50, mol/kg
Fish Toxicity0.9266pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1517pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug, T3DB
PubChem LinkURL Link