Zinc phosphide (Predicted)

Basic Info

FADB-China IDP0411
Molecular NameZinc phosphide
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILESP.P.[Zn].[Zn].[Zn]
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+0.9453
Human Intestinal AbsorptionHIA+0.9476
Caco-2 PermeabilityCaco2+0.6166
P-glycoprotein SubstrateNon-substrate0.8495
P-glycoprotein InhibitorNon-inhibitor0.9757
Non-inhibitor0.9781
Renal Organic Cation TransporterNon-inhibitor0.9191
Distribution
Subcellular localizationLysosome0.4650
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8459
CYP450 2D6 SubstrateNon-substrate0.8266
CYP450 3A4 SubstrateNon-substrate0.8095
CYP450 1A2 InhibitorNon-inhibitor0.8690
CYP450 2C9 InhibitorNon-inhibitor0.8673
CYP450 2D6 InhibitorNon-inhibitor0.9642
CYP450 2C19 InhibitorNon-inhibitor0.9316
CYP450 3A4 InhibitorNon-inhibitor0.9731
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8425
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9572
Non-inhibitor0.9654
AMES ToxicityNon AMES toxic0.9246
CarcinogensCarcinogens 0.6570
Fish ToxicityLow FHMT0.6635
Tetrahymena Pyriformis ToxicityLow TPT0.7685
Honey Bee ToxicityHigh HBT0.8096
BiodegradationReady biodegradable0.6604
Acute Oral ToxicityIII0.6171
Carcinogenicity (Three-class)Non-required0.4958

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.9331LogS
Caco-2 Permeability1.2653LogPapp, cm/s
Rat Acute Toxicity2.2511LD50, mol/kg
Fish Toxicity1.8997pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6463pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link