1,4-Bis(2-Hydroxyethoxy)Benzene (Predicted)

Basic Info

FADB-China IDP2538
Molecular Name1,4-Bis(2-Hydroxyethoxy)Benzene
Basis for prediction 2-phenoxyethanol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5301
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8889
Similarity (based on MCS)0.7143
2D StructureNo image
SMILESOCCOc1ccc(OCCO)cc1
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-0.5375
Human Intestinal AbsorptionHIA+0.9181
Caco-2 PermeabilityCaco2+0.5836
P-glycoprotein SubstrateNon-substrate0.5785
P-glycoprotein InhibitorNon-inhibitor0.8345
Non-inhibitor0.6287
Renal Organic Cation TransporterNon-inhibitor0.8061
Distribution
Subcellular localizationMitochondria0.8626
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8416
CYP450 2D6 SubstrateNon-substrate0.8482
CYP450 3A4 SubstrateNon-substrate0.6952
CYP450 1A2 InhibitorNon-inhibitor0.8755
CYP450 2C9 InhibitorNon-inhibitor0.9072
CYP450 2D6 InhibitorNon-inhibitor0.9669
CYP450 2C19 InhibitorNon-inhibitor0.8378
CYP450 3A4 InhibitorNon-inhibitor0.9120
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8344
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8406
Non-inhibitor0.8458
AMES ToxicityNon AMES toxic0.8932
CarcinogensNon-carcinogens0.8690
Fish ToxicityLow FHMT0.7463
Tetrahymena Pyriformis ToxicityLow TPT0.6855
Honey Bee ToxicityHigh HBT0.7065
BiodegradationReady biodegradable0.7933
Acute Oral ToxicityIII0.8557
Carcinogenicity (Three-class)Non-required0.6132

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0438LogS
Caco-2 Permeability0.5549LogPapp, cm/s
Rat Acute Toxicity1.7027LD50, mol/kg
Fish Toxicity2.4343pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7417pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link