Iron phosphide (Predicted)

Basic Info

FADB-China IDP0808
Molecular NameIron 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.[Fe].[Fe].[Fe]
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+0.9725
Human Intestinal AbsorptionHIA+0.9687
Caco-2 PermeabilityCaco2+0.6957
P-glycoprotein SubstrateNon-substrate0.8877
P-glycoprotein InhibitorNon-inhibitor0.9732
Non-inhibitor0.9855
Renal Organic Cation TransporterNon-inhibitor0.9154
Distribution
Subcellular localizationLysosome0.4862
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8289
CYP450 2D6 SubstrateNon-substrate0.8233
CYP450 3A4 SubstrateNon-substrate0.8075
CYP450 1A2 InhibitorNon-inhibitor0.8726
CYP450 2C9 InhibitorNon-inhibitor0.9266
CYP450 2D6 InhibitorNon-inhibitor0.9657
CYP450 2C19 InhibitorNon-inhibitor0.9452
CYP450 3A4 InhibitorNon-inhibitor0.9803
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8881
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9489
Non-inhibitor0.9737
AMES ToxicityNon AMES toxic0.9503
CarcinogensCarcinogens 0.6480
Fish ToxicityLow FHMT0.6535
Tetrahymena Pyriformis ToxicityLow TPT0.6398
Honey Bee ToxicityHigh HBT0.8474
BiodegradationReady biodegradable0.8278
Acute Oral ToxicityIII0.6385
Carcinogenicity (Three-class)Non-required0.4650

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.2905LogS
Caco-2 Permeability1.4595LogPapp, cm/s
Rat Acute Toxicity2.3325LD50, mol/kg
Fish Toxicity1.6002pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6366pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link