Phosphate (Predicted)

Basic Info

FADB-China IDP1991
Molecular NamePhosphate
Basis for prediction Calcium phosphate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5882
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+0.9660
Human Intestinal AbsorptionHIA-0.5569
Caco-2 PermeabilityCaco2-0.6444
P-glycoprotein SubstrateNon-substrate0.8917
P-glycoprotein InhibitorNon-inhibitor0.9734
Non-inhibitor0.9911
Renal Organic Cation TransporterNon-inhibitor0.9531
Distribution
Subcellular localizationMitochondria0.7729
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8467
CYP450 2D6 SubstrateNon-substrate0.8364
CYP450 3A4 SubstrateNon-substrate0.7070
CYP450 1A2 InhibitorNon-inhibitor0.8894
CYP450 2C9 InhibitorNon-inhibitor0.8883
CYP450 2D6 InhibitorNon-inhibitor0.9412
CYP450 2C19 InhibitorNon-inhibitor0.8874
CYP450 3A4 InhibitorNon-inhibitor0.9372
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9683
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8609
Non-inhibitor0.9736
AMES ToxicityNon AMES toxic0.9121
CarcinogensCarcinogens 0.6182
Fish ToxicityLow FHMT0.8262
Tetrahymena Pyriformis ToxicityLow TPT0.6395
Honey Bee ToxicityHigh HBT0.8495
BiodegradationReady biodegradable0.8487
Acute Oral ToxicityIII0.7012
Carcinogenicity (Three-class)Non-required0.5318

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3486LogS
Caco-2 Permeability0.2604LogPapp, cm/s
Rat Acute Toxicity2.3055LD50, mol/kg
Fish Toxicity1.4060pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4724pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link