Polyethylene glycol 3000 (Predicted)

Basic Info

FADB-China IDP0985
Molecular NamePolyethylene glycol 3000
Basis for prediction Alcohol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8571
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESOCCO
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+0.6683
Human Intestinal AbsorptionHIA+0.8619
Caco-2 PermeabilityCaco2-0.5510
P-glycoprotein SubstrateNon-substrate0.7466
P-glycoprotein InhibitorNon-inhibitor0.9503
Non-inhibitor0.9538
Renal Organic Cation TransporterNon-inhibitor0.9099
Distribution
Subcellular localizationMitochondria0.4519
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8623
CYP450 2D6 SubstrateNon-substrate0.8714
CYP450 3A4 SubstrateNon-substrate0.7994
CYP450 1A2 InhibitorNon-inhibitor0.8432
CYP450 2C9 InhibitorNon-inhibitor0.9267
CYP450 2D6 InhibitorNon-inhibitor0.9729
CYP450 2C19 InhibitorNon-inhibitor0.9355
CYP450 3A4 InhibitorNon-inhibitor0.9657
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9634
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9135
Non-inhibitor0.9176
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.6055
Fish ToxicityLow FHMT0.9137
Tetrahymena Pyriformis ToxicityLow TPT0.9953
Honey Bee ToxicityHigh HBT0.6386
BiodegradationReady biodegradable0.8208
Acute Oral ToxicityIII0.7757
Carcinogenicity (Three-class)Non-required0.6447

ADMET -- Regression

Model Value Unit
Aqueous solubility1.2264LogS
Caco-2 Permeability0.7862LogPapp, cm/s
Rat Acute Toxicity1.1526LD50, mol/kg
Fish Toxicity3.3807pLC50, mg/L
Tetrahymena Pyriformis Toxicity-2.4177pIGC50, ug/L

References

TitleData Sources
Source , OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals
PubChem LinkURL Link