Methyl (E,E)-hexa-2,4-dienoic acid (Predicted)

Basic Info

FADB-China IDP1396
Molecular NameMethyl (E,E)-hexa-2,4-dienoic acid
Basis for prediction Sorbic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6538
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7778
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESCC=CC=CC(=O)OC
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+0.9734
Human Intestinal AbsorptionHIA+0.9926
Caco-2 PermeabilityCaco2+0.6877
P-glycoprotein SubstrateNon-substrate0.8283
P-glycoprotein InhibitorNon-inhibitor0.9445
Non-inhibitor0.9289
Renal Organic Cation TransporterNon-inhibitor0.9304
Distribution
Subcellular localizationMitochondria0.6149
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8165
CYP450 2D6 SubstrateNon-substrate0.9385
CYP450 3A4 SubstrateNon-substrate0.7102
CYP450 1A2 InhibitorNon-inhibitor0.8607
CYP450 2C9 InhibitorNon-inhibitor0.9544
CYP450 2D6 InhibitorNon-inhibitor0.9720
CYP450 2C19 InhibitorNon-inhibitor0.9537
CYP450 3A4 InhibitorNon-inhibitor0.9828
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9136
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9735
Non-inhibitor0.9856
AMES ToxicityNon AMES toxic0.7896
CarcinogensCarcinogens 0.6490
Fish ToxicityHigh FHMT0.6624
Tetrahymena Pyriformis ToxicityLow TPT0.6135
Honey Bee ToxicityHigh HBT0.8865
BiodegradationReady biodegradable0.7597
Acute Oral ToxicityIII0.8920
Carcinogenicity (Three-class)Non-required0.6779

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.2469LogS
Caco-2 Permeability1.4443LogPapp, cm/s
Rat Acute Toxicity1.4641LD50, mol/kg
Fish Toxicity1.6841pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7363pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link