Ethylenedioxy (Predicted)

Basic Info

FADB-China IDP1006
Molecular NameEthylenedioxy
Basis for prediction Alcohol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.1333
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8571
Similarity (based on MCS)0.7500
2D StructureNo image
SMILES[O]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+0.9547
Human Intestinal AbsorptionHIA+0.9788
Caco-2 PermeabilityCaco2+0.6671
P-glycoprotein SubstrateNon-substrate0.8609
P-glycoprotein InhibitorNon-inhibitor0.9406
Non-inhibitor0.9569
Renal Organic Cation TransporterNon-inhibitor0.8333
Distribution
Subcellular localizationMitochondria0.5995
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8698
CYP450 2D6 SubstrateNon-substrate0.8905
CYP450 3A4 SubstrateNon-substrate0.7574
CYP450 1A2 InhibitorNon-inhibitor0.8072
CYP450 2C9 InhibitorNon-inhibitor0.9028
CYP450 2D6 InhibitorNon-inhibitor0.9739
CYP450 2C19 InhibitorNon-inhibitor0.9093
CYP450 3A4 InhibitorNon-inhibitor0.9878
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8767
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8806
Non-inhibitor0.9643
AMES ToxicityAMES toxic0.5465
CarcinogensCarcinogens 0.5322
Fish ToxicityLow FHMT0.9398
Tetrahymena Pyriformis ToxicityLow TPT0.9489
Honey Bee ToxicityHigh HBT0.7402
BiodegradationReady biodegradable0.7230
Acute Oral ToxicityIII0.6311
Carcinogenicity (Three-class)Non-required0.4156

ADMET -- Regression

Model Value Unit
Aqueous solubility0.3437LogS
Caco-2 Permeability1.5410LogPapp, cm/s
Rat Acute Toxicity1.7684LD50, mol/kg
Fish Toxicity2.4826pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.8117pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link