Hexa-2(trans),4(trans)-dienal (Predicted)

Basic Info

FADB-China IDP1395
Molecular NameHexa-2(trans),4(trans)-dienal
Basis for prediction Sorbic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5217
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6111
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCC=CC=CC=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+0.9825
Human Intestinal AbsorptionHIA+0.9972
Caco-2 PermeabilityCaco2+0.7859
P-glycoprotein SubstrateNon-substrate0.8042
P-glycoprotein InhibitorNon-inhibitor0.9547
Non-inhibitor0.9694
Renal Organic Cation TransporterNon-inhibitor0.9249
Distribution
Subcellular localizationMitochondria0.3921
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7608
CYP450 2D6 SubstrateNon-substrate0.9374
CYP450 3A4 SubstrateNon-substrate0.7832
CYP450 1A2 InhibitorNon-inhibitor0.8084
CYP450 2C9 InhibitorNon-inhibitor0.9532
CYP450 2D6 InhibitorNon-inhibitor0.9760
CYP450 2C19 InhibitorNon-inhibitor0.9570
CYP450 3A4 InhibitorNon-inhibitor0.9825
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8948
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9394
Non-inhibitor0.9836
AMES ToxicityAMES toxic0.8748
CarcinogensCarcinogens 0.6907
Fish ToxicityHigh FHMT0.6777
Tetrahymena Pyriformis ToxicityHigh TPT0.9741
Honey Bee ToxicityHigh HBT0.8290
BiodegradationReady biodegradable0.5392
Acute Oral ToxicityIII0.7443
Carcinogenicity (Three-class)Non-required0.6069

ADMET -- Regression

Model Value Unit
Aqueous solubility0.2577LogS
Caco-2 Permeability1.6068LogPapp, cm/s
Rat Acute Toxicity2.3122LD50, mol/kg
Fish Toxicity0.5579pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8249pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link