Poly(oxy-1,2-ethanediyl), .alpha.-(1-oxooctadecyl)-.omega.-[(1-oxooctadecyl)oxy]- (Predicted)

Basic Info

FADB-China IDP1723
Molecular NamePoly(oxy-1,2-ethanediyl), .alpha.-(1-oxooctadecyl)-.omega.-[(1-oxooctadecyl)oxy]-
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3364
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8571
Similarity (based on MCS)0.3200
2D StructureNo image
SMILESCCCCCCCCCCCCCCCCC(=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-0.5250
Human Intestinal AbsorptionHIA+0.8669
Caco-2 PermeabilityCaco2-0.5639
P-glycoprotein SubstrateSubstrate0.5906
P-glycoprotein InhibitorNon-inhibitor0.9674
Non-inhibitor0.9611
Renal Organic Cation TransporterNon-inhibitor0.9301
Distribution
Subcellular localizationMitochondria0.6973
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8423
CYP450 2D6 SubstrateNon-substrate0.8454
CYP450 3A4 SubstrateNon-substrate0.6907
CYP450 1A2 InhibitorNon-inhibitor0.6682
CYP450 2C9 InhibitorNon-inhibitor0.8929
CYP450 2D6 InhibitorNon-inhibitor0.9380
CYP450 2C19 InhibitorNon-inhibitor0.9172
CYP450 3A4 InhibitorNon-inhibitor0.9024
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9803
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9760
Non-inhibitor0.7475
AMES ToxicityNon AMES toxic0.9747
CarcinogensNon-carcinogens0.8305
Fish ToxicityHigh FHMT0.9395
Tetrahymena Pyriformis ToxicityHigh TPT0.9927
Honey Bee ToxicityHigh HBT0.5489
BiodegradationReady biodegradable0.9140
Acute Oral ToxicityIV0.7335
Carcinogenicity (Three-class)Non-required0.7448

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5439LogS
Caco-2 Permeability0.1887LogPapp, cm/s
Rat Acute Toxicity1.0268LD50, mol/kg
Fish Toxicity2.9971pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8558pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link