Citraconic acid (Predicted)

Basic Info

FADB-China IDP0179
Molecular NameCitraconic acid
Basis for prediction Fumaric acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5455
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.5493
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESCC(=CC(=O)O)C(=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+0.6692
Human Intestinal AbsorptionHIA+0.9004
Caco-2 PermeabilityCaco2-0.6516
P-glycoprotein SubstrateNon-substrate0.6757
P-glycoprotein InhibitorNon-inhibitor0.9646
Non-inhibitor0.9843
Renal Organic Cation TransporterNon-inhibitor0.9497
Distribution
Subcellular localizationMitochondria0.7843
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8227
CYP450 2D6 SubstrateNon-substrate0.9331
CYP450 3A4 SubstrateNon-substrate0.7247
CYP450 1A2 InhibitorNon-inhibitor0.9489
CYP450 2C9 InhibitorNon-inhibitor0.8722
CYP450 2D6 InhibitorNon-inhibitor0.9392
CYP450 2C19 InhibitorNon-inhibitor0.9528
CYP450 3A4 InhibitorNon-inhibitor0.9684
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9701
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9697
Non-inhibitor0.9826
AMES ToxicityNon AMES toxic0.8707
CarcinogensNon-carcinogens0.5089
Fish ToxicityHigh FHMT0.7416
Tetrahymena Pyriformis ToxicityLow TPT0.9910
Honey Bee ToxicityHigh HBT0.7736
BiodegradationReady biodegradable0.8690
Acute Oral ToxicityIII0.7985
Carcinogenicity (Three-class)Non-required0.6934

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.5335LogS
Caco-2 Permeability0.4691LogPapp, cm/s
Rat Acute Toxicity1.9626LD50, mol/kg
Fish Toxicity1.3089pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6841pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link