Struvite (Predicted)

Basic Info

FADB-China IDP1995
Molecular NameStruvite
Basis for prediction Calcium phosphate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.1395
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.2381
2D StructureNo image
SMILESN.O.O.O.O.O.O.O=P(O)(O)O.[Mg]
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+0.8915
Human Intestinal AbsorptionHIA-0.7936
Caco-2 PermeabilityCaco2-0.7564
P-glycoprotein SubstrateNon-substrate0.8557
P-glycoprotein InhibitorNon-inhibitor0.9775
Non-inhibitor0.9910
Renal Organic Cation TransporterNon-inhibitor0.9524
Distribution
Subcellular localizationMitochondria0.6905
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7965
CYP450 2D6 SubstrateNon-substrate0.8306
CYP450 3A4 SubstrateNon-substrate0.7406
CYP450 1A2 InhibitorNon-inhibitor0.8809
CYP450 2C9 InhibitorNon-inhibitor0.9096
CYP450 2D6 InhibitorNon-inhibitor0.9223
CYP450 2C19 InhibitorNon-inhibitor0.9089
CYP450 3A4 InhibitorNon-inhibitor0.9246
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9652
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8909
Non-inhibitor0.9577
AMES ToxicityNon AMES toxic0.8879
CarcinogensCarcinogens 0.5494
Fish ToxicityLow FHMT0.7376
Tetrahymena Pyriformis ToxicityLow TPT0.7729
Honey Bee ToxicityHigh HBT0.7199
BiodegradationReady biodegradable0.5939
Acute Oral ToxicityIII0.6795
Carcinogenicity (Three-class)Non-required0.6409

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.7079LogS
Caco-2 Permeability-0.5424LogPapp, cm/s
Rat Acute Toxicity1.7278LD50, mol/kg
Fish Toxicity2.0983pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.5347pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link