Hydrogen maleate (Predicted)

Basic Info

FADB-China IDP0178
Molecular NameHydrogen maleate
Basis for prediction Fumaric acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7143
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+0.9470
Human Intestinal AbsorptionHIA+0.5064
Caco-2 PermeabilityCaco2-0.5674
P-glycoprotein SubstrateNon-substrate0.8470
P-glycoprotein InhibitorNon-inhibitor0.9886
Non-inhibitor0.9848
Renal Organic Cation TransporterNon-inhibitor0.9592
Distribution
Subcellular localizationMitochondria0.7937
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8075
CYP450 2D6 SubstrateNon-substrate0.9331
CYP450 3A4 SubstrateNon-substrate0.7966
CYP450 1A2 InhibitorNon-inhibitor0.9423
CYP450 2C9 InhibitorNon-inhibitor0.9524
CYP450 2D6 InhibitorNon-inhibitor0.9429
CYP450 2C19 InhibitorNon-inhibitor0.9707
CYP450 3A4 InhibitorNon-inhibitor0.9532
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9932
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9765
Non-inhibitor0.9921
AMES ToxicityNon AMES toxic0.8645
CarcinogensNon-carcinogens0.5178
Fish ToxicityHigh FHMT0.8523
Tetrahymena Pyriformis ToxicityLow TPT0.9668
Honey Bee ToxicityHigh HBT0.7544
BiodegradationReady biodegradable0.9656
Acute Oral ToxicityIII0.5939
Carcinogenicity (Three-class)Non-required0.7142

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.5311LogS
Caco-2 Permeability0.5859LogPapp, cm/s
Rat Acute Toxicity2.0926LD50, mol/kg
Fish Toxicity0.5645pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6498pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link