25085-79-4 (Predicted)

Basic Info

FADB-China IDP0005
Molecular Name25085-79-4
Basis for prediction Fumaric acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9333
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.8000
2D StructureNo image
SMILESC=C.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 FRCD
PubChem LinkURL Link