Ferrous fumarate (Predicted)

Basic Info

FADB-China IDP0004
Molecular NameFerrous fumarate
Basis for prediction Fumaric acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9545
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESO=C(O)C=CC(=O)O.[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+0.8975
Human Intestinal AbsorptionHIA+0.8739
Caco-2 PermeabilityCaco2-0.6623
P-glycoprotein SubstrateNon-substrate0.8062
P-glycoprotein InhibitorNon-inhibitor0.9832
Non-inhibitor0.9805
Renal Organic Cation TransporterNon-inhibitor0.9579
Distribution
Subcellular localizationMitochondria0.7766
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8262
CYP450 2D6 SubstrateNon-substrate0.9299
CYP450 3A4 SubstrateNon-substrate0.7966
CYP450 1A2 InhibitorNon-inhibitor0.9520
CYP450 2C9 InhibitorNon-inhibitor0.9345
CYP450 2D6 InhibitorNon-inhibitor0.9532
CYP450 2C19 InhibitorNon-inhibitor0.9662
CYP450 3A4 InhibitorNon-inhibitor0.9516
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9886
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9835
Non-inhibitor0.9878
AMES ToxicityNon AMES toxic0.8908
CarcinogensNon-carcinogens0.5186
Fish ToxicityHigh FHMT0.8401
Tetrahymena Pyriformis ToxicityLow TPT0.9763
Honey Bee ToxicityHigh HBT0.7235
BiodegradationReady biodegradable0.7545
Acute Oral ToxicityIII0.7544
Carcinogenicity (Three-class)Non-required0.7116

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.5153LogS
Caco-2 Permeability0.4119LogPapp, cm/s
Rat Acute Toxicity1.7987LD50, mol/kg
Fish Toxicity0.9900pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.5598pIGC50, ug/L

References

TitleData Sources
Source ToxinDB
PubChem LinkURL Link