Poly(Ethylene Azelate) (Predicted)

Basic Info

FADB-China IDP1697
Molecular NamePoly(Ethylene Azelate)
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6914
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8571
Similarity (based on MCS)0.4211
2D StructureNo image
SMILESO=C(O)CCCCCCCC(=O)O.OCCO
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-0.5221
Human Intestinal AbsorptionHIA-0.6438
Caco-2 PermeabilityCaco2-0.7743
P-glycoprotein SubstrateNon-substrate0.6158
P-glycoprotein InhibitorNon-inhibitor0.9722
Non-inhibitor0.9500
Renal Organic Cation TransporterNon-inhibitor0.9231
Distribution
Subcellular localizationMitochondria0.8525
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8700
CYP450 2D6 SubstrateNon-substrate0.8756
CYP450 3A4 SubstrateNon-substrate0.7591
CYP450 1A2 InhibitorNon-inhibitor0.9069
CYP450 2C9 InhibitorNon-inhibitor0.9095
CYP450 2D6 InhibitorNon-inhibitor0.9674
CYP450 2C19 InhibitorNon-inhibitor0.9381
CYP450 3A4 InhibitorNon-inhibitor0.9403
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9939
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9568
Non-inhibitor0.8843
AMES ToxicityNon AMES toxic0.8933
CarcinogensNon-carcinogens0.8796
Fish ToxicityHigh FHMT0.8694
Tetrahymena Pyriformis ToxicityHigh TPT0.7915
Honey Bee ToxicityHigh HBT0.5478
BiodegradationReady biodegradable0.9145
Acute Oral ToxicityIII0.5789
Carcinogenicity (Three-class)Non-required0.7565

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3737LogS
Caco-2 Permeability-0.1148LogPapp, cm/s
Rat Acute Toxicity1.6137LD50, mol/kg
Fish Toxicity3.0625pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3078pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link