Poloxamer 188 (Predicted)

Basic Info

FADB-China IDP1514
Molecular NamePoloxamer 188
Basis for prediction Propylene oxide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7200
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.5714
2D StructureNo image
SMILESC1CO1.CC1CO1
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+0.9702
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6493
P-glycoprotein SubstrateNon-substrate0.6137
P-glycoprotein InhibitorNon-inhibitor0.9246
Non-inhibitor0.9794
Renal Organic Cation TransporterNon-inhibitor0.8244
Distribution
Subcellular localizationLysosome0.5431
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8092
CYP450 2D6 SubstrateNon-substrate0.8245
CYP450 3A4 SubstrateNon-substrate0.7149
CYP450 1A2 InhibitorNon-inhibitor0.6695
CYP450 2C9 InhibitorNon-inhibitor0.8656
CYP450 2D6 InhibitorNon-inhibitor0.9365
CYP450 2C19 InhibitorNon-inhibitor0.7930
CYP450 3A4 InhibitorNon-inhibitor0.9822
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9644
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8899
Non-inhibitor0.9654
AMES ToxicityAMES toxic0.8136
CarcinogensNon-carcinogens0.6969
Fish ToxicityLow FHMT0.9777
Tetrahymena Pyriformis ToxicityLow TPT0.9659
Honey Bee ToxicityHigh HBT0.6801
BiodegradationReady biodegradable0.8189
Acute Oral ToxicityII0.5595
Carcinogenicity (Three-class)Non-required0.4216

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.6515LogS
Caco-2 Permeability1.8029LogPapp, cm/s
Rat Acute Toxicity2.4982LD50, mol/kg
Fish Toxicity3.1832pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9729pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link