Monomethyl Fumarate (Predicted)

Basic Info

FADB-China IDP0164
Molecular NameMonomethyl Fumarate
Basis for prediction Dimethyl fumarate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6786
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9818
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESCOC(=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+0.9346
Human Intestinal AbsorptionHIA+0.8890
Caco-2 PermeabilityCaco2-0.5671
P-glycoprotein SubstrateNon-substrate0.7656
P-glycoprotein InhibitorNon-inhibitor0.9521
Non-inhibitor0.8952
Renal Organic Cation TransporterNon-inhibitor0.9456
Distribution
Subcellular localizationMitochondria0.8192
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7651
CYP450 2D6 SubstrateNon-substrate0.9405
CYP450 3A4 SubstrateNon-substrate0.7484
CYP450 1A2 InhibitorNon-inhibitor0.9386
CYP450 2C9 InhibitorNon-inhibitor0.9386
CYP450 2D6 InhibitorNon-inhibitor0.9674
CYP450 2C19 InhibitorNon-inhibitor0.9627
CYP450 3A4 InhibitorNon-inhibitor0.9693
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9855
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9780
Non-inhibitor0.9891
AMES ToxicityNon AMES toxic0.7012
CarcinogensNon-carcinogens0.5259
Fish ToxicityHigh FHMT0.8002
Tetrahymena Pyriformis ToxicityLow TPT0.8622
Honey Bee ToxicityHigh HBT0.8099
BiodegradationReady biodegradable0.8077
Acute Oral ToxicityIII0.5725
Carcinogenicity (Three-class)Non-required0.7022

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.1596LogS
Caco-2 Permeability0.5471LogPapp, cm/s
Rat Acute Toxicity2.1120LD50, mol/kg
Fish Toxicity1.2371pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2347pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link