(2E,4E)-hexa-2,4-dienoate (Predicted)

Basic Info

FADB-China IDP1383
Molecular Name(2E,4E)-hexa-2,4-dienoate
Basis for prediction Calcium Sorbate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6486
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.4706
2D StructureNo image
SMILESCC=CC=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+0.9729
Human Intestinal AbsorptionHIA+0.9754
Caco-2 PermeabilityCaco2+0.6316
P-glycoprotein SubstrateNon-substrate0.8532
P-glycoprotein InhibitorNon-inhibitor0.9837
Non-inhibitor0.9867
Renal Organic Cation TransporterNon-inhibitor0.9468
Distribution
Subcellular localizationMitochondria0.5085
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7670
CYP450 2D6 SubstrateNon-substrate0.9391
CYP450 3A4 SubstrateNon-substrate0.7710
CYP450 1A2 InhibitorNon-inhibitor0.8503
CYP450 2C9 InhibitorNon-inhibitor0.9270
CYP450 2D6 InhibitorNon-inhibitor0.9648
CYP450 2C19 InhibitorNon-inhibitor0.9620
CYP450 3A4 InhibitorNon-inhibitor0.9779
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9596
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9565
Non-inhibitor0.9905
AMES ToxicityNon AMES toxic0.8576
CarcinogensCarcinogens 0.6313
Fish ToxicityHigh FHMT0.7567
Tetrahymena Pyriformis ToxicityLow TPT0.8877
Honey Bee ToxicityHigh HBT0.8258
BiodegradationReady biodegradable0.9444
Acute Oral ToxicityIII0.8575
Carcinogenicity (Three-class)Non-required0.6397

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.5903LogS
Caco-2 Permeability1.4115LogPapp, cm/s
Rat Acute Toxicity1.9237LD50, mol/kg
Fish Toxicity1.3669pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8181pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link