2-Butenedioic acid (2Z)-, polymer with 2-propenoic acid (Predicted)

Basic Info

FADB-China IDP0177
Molecular Name2-Butenedioic acid (2Z)-, polymer with 2-propenoic acid
Basis for prediction Fumaric acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7925
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.6154
2D StructureNo image
SMILESC=CC(=O)O.O=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+0.8984
Human Intestinal AbsorptionHIA+0.7397
Caco-2 PermeabilityCaco2-0.6404
P-glycoprotein SubstrateNon-substrate0.7960
P-glycoprotein InhibitorNon-inhibitor0.9746
Non-inhibitor0.9812
Renal Organic Cation TransporterNon-inhibitor0.9549
Distribution
Subcellular localizationMitochondria0.7600
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8514
CYP450 2D6 SubstrateNon-substrate0.9308
CYP450 3A4 SubstrateNon-substrate0.7966
CYP450 1A2 InhibitorNon-inhibitor0.9625
CYP450 2C9 InhibitorNon-inhibitor0.9413
CYP450 2D6 InhibitorNon-inhibitor0.9569
CYP450 2C19 InhibitorNon-inhibitor0.9621
CYP450 3A4 InhibitorNon-inhibitor0.8848
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9908
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9835
Non-inhibitor0.9889
AMES ToxicityNon AMES toxic0.9297
CarcinogensCarcinogens 0.5000
Fish ToxicityHigh FHMT0.9557
Tetrahymena Pyriformis ToxicityLow TPT0.9725
Honey Bee ToxicityHigh HBT0.7271
BiodegradationReady biodegradable0.6926
Acute Oral ToxicityIII0.4229
Carcinogenicity (Three-class)Non-required0.7529

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.4259LogS
Caco-2 Permeability0.4588LogPapp, cm/s
Rat Acute Toxicity2.0813LD50, mol/kg
Fish Toxicity0.4376pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4195pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link