(E,E)-Hexa-2,4-dienoic acid (Predicted)

Basic Info

FADB-China IDP1381
Molecular Name(E,E)-Hexa-2,4-dienoic acid
Basis for prediction Calcium Sorbate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4595
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+0.9624
Human Intestinal AbsorptionHIA+0.9923
Caco-2 PermeabilityCaco2+0.6066
P-glycoprotein SubstrateNon-substrate0.8364
P-glycoprotein InhibitorNon-inhibitor0.9822
Non-inhibitor0.9849
Renal Organic Cation TransporterNon-inhibitor0.9473
Distribution
Subcellular localizationMitochondria0.4810
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7332
CYP450 2D6 SubstrateNon-substrate0.9515
CYP450 3A4 SubstrateNon-substrate0.7887
CYP450 1A2 InhibitorNon-inhibitor0.9227
CYP450 2C9 InhibitorNon-inhibitor0.9526
CYP450 2D6 InhibitorNon-inhibitor0.9707
CYP450 2C19 InhibitorNon-inhibitor0.9816
CYP450 3A4 InhibitorNon-inhibitor0.9748
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9839
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9700
Non-inhibitor0.9893
AMES ToxicityNon AMES toxic0.9133
CarcinogensCarcinogens 0.6536
Fish ToxicityHigh FHMT0.6484
Tetrahymena Pyriformis ToxicityLow TPT0.8311
Honey Bee ToxicityHigh HBT0.8227
BiodegradationReady biodegradable0.8123
Acute Oral ToxicityIII0.8675
Carcinogenicity (Three-class)Non-required0.7084

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.4591LogS
Caco-2 Permeability1.3480LogPapp, cm/s
Rat Acute Toxicity1.9038LD50, mol/kg
Fish Toxicity2.0615pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6654pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link