2-Butenedioic Acid (E)-, Polymer With 1,2-Ethanediol (Predicted)

Basic Info

FADB-China IDP0176
Molecular Name2-Butenedioic Acid (E)-, Polymer With 1,2-Ethanediol
Basis for prediction Fumaric acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8235
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9512
Similarity (based on MCS)0.6667
2D StructureNo image
SMILESO=C(O)C=CC(=O)O.OCCO
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+0.6973
Human Intestinal AbsorptionHIA+0.5161
Caco-2 PermeabilityCaco2-0.7037
P-glycoprotein SubstrateNon-substrate0.6641
P-glycoprotein InhibitorNon-inhibitor0.9591
Non-inhibitor0.9673
Renal Organic Cation TransporterNon-inhibitor0.9404
Distribution
Subcellular localizationMitochondria0.7529
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8479
CYP450 2D6 SubstrateNon-substrate0.8911
CYP450 3A4 SubstrateNon-substrate0.7603
CYP450 1A2 InhibitorNon-inhibitor0.8674
CYP450 2C9 InhibitorNon-inhibitor0.9195
CYP450 2D6 InhibitorNon-inhibitor0.9509
CYP450 2C19 InhibitorNon-inhibitor0.9364
CYP450 3A4 InhibitorNon-inhibitor0.9034
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9883
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9637
Non-inhibitor0.9489
AMES ToxicityNon AMES toxic0.9278
CarcinogensNon-carcinogens0.7871
Fish ToxicityHigh FHMT0.7582
Tetrahymena Pyriformis ToxicityLow TPT0.8458
Honey Bee ToxicityHigh HBT0.5833
BiodegradationReady biodegradable0.9218
Acute Oral ToxicityIII0.8295
Carcinogenicity (Three-class)Non-required0.7669

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.2879LogS
Caco-2 Permeability-0.0686LogPapp, cm/s
Rat Acute Toxicity1.6736LD50, mol/kg
Fish Toxicity1.6246pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4044pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link