Hexa-2,4-dien-1-ol (Predicted)

Basic Info

FADB-China IDP1394
Molecular NameHexa-2,4-dien-1-ol
Basis for prediction Sorbic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5217
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6389
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCC=CC=CCO
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+0.9692
Human Intestinal AbsorptionHIA+0.9937
Caco-2 PermeabilityCaco2+0.7277
P-glycoprotein SubstrateNon-substrate0.8235
P-glycoprotein InhibitorNon-inhibitor0.9639
Non-inhibitor0.9156
Renal Organic Cation TransporterNon-inhibitor0.8964
Distribution
Subcellular localizationLysosome0.5206
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7325
CYP450 2D6 SubstrateNon-substrate0.9212
CYP450 3A4 SubstrateNon-substrate0.7860
CYP450 1A2 InhibitorNon-inhibitor0.7394
CYP450 2C9 InhibitorNon-inhibitor0.9447
CYP450 2D6 InhibitorNon-inhibitor0.9708
CYP450 2C19 InhibitorNon-inhibitor0.9088
CYP450 3A4 InhibitorNon-inhibitor0.9638
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8806
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8975
Non-inhibitor0.9709
AMES ToxicityNon AMES toxic0.6431
CarcinogensCarcinogens 0.7110
Fish ToxicityLow FHMT0.5917
Tetrahymena Pyriformis ToxicityLow TPT0.9787
Honey Bee ToxicityHigh HBT0.8239
BiodegradationReady biodegradable0.7450
Acute Oral ToxicityIII0.7858
Carcinogenicity (Three-class)Non-required0.6287

ADMET -- Regression

Model Value Unit
Aqueous solubility0.4241LogS
Caco-2 Permeability1.4016LogPapp, cm/s
Rat Acute Toxicity1.8614LD50, mol/kg
Fish Toxicity1.8906pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.8790pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link