Fumarate (Predicted)

Basic Info

FADB-China IDP0171
Molecular NameFumarate
Basis for prediction Fumaric acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4762
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)1.0000
2D StructureNo image
SMILESO=C([O-])C=CC(=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+0.9647
Human Intestinal AbsorptionHIA+0.7887
Caco-2 PermeabilityCaco2-0.5173
P-glycoprotein SubstrateNon-substrate0.8606
P-glycoprotein InhibitorNon-inhibitor0.9810
Non-inhibitor0.9857
Renal Organic Cation TransporterNon-inhibitor0.9554
Distribution
Subcellular localizationMitochondria0.7655
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8341
CYP450 2D6 SubstrateNon-substrate0.9298
CYP450 3A4 SubstrateNon-substrate0.7844
CYP450 1A2 InhibitorNon-inhibitor0.9137
CYP450 2C9 InhibitorNon-inhibitor0.9264
CYP450 2D6 InhibitorNon-inhibitor0.9486
CYP450 2C19 InhibitorNon-inhibitor0.9485
CYP450 3A4 InhibitorNon-inhibitor0.9524
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9770
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9714
Non-inhibitor0.9929
AMES ToxicityNon AMES toxic0.7926
CarcinogensNon-carcinogens0.5114
Fish ToxicityHigh FHMT0.9000
Tetrahymena Pyriformis ToxicityLow TPT0.9427
Honey Bee ToxicityHigh HBT0.7806
BiodegradationReady biodegradable0.9713
Acute Oral ToxicityIII0.6058
Carcinogenicity (Three-class)Non-required0.6842

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.5936LogS
Caco-2 Permeability0.7193LogPapp, cm/s
Rat Acute Toxicity2.1231LD50, mol/kg
Fish Toxicity-0.0614pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.5455pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxinDB
PubChem LinkURL Link