1,2-Diphenoxyethane (Predicted)

Basic Info

FADB-China IDP2542
Molecular Name1,2-Diphenoxyethane
Basis for prediction 2-phenoxyethanol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5895
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9167
Similarity (based on MCS)0.6250
2D StructureNo image
SMILESc1ccc(OCCOc2ccccc2)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+0.9468
Human Intestinal AbsorptionHIA+0.9919
Caco-2 PermeabilityCaco2+0.8007
P-glycoprotein SubstrateNon-substrate0.7025
P-glycoprotein InhibitorInhibitor0.5676
Inhibitor0.5124
Renal Organic Cation TransporterNon-inhibitor0.5673
Distribution
Subcellular localizationMitochondria0.8735
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8222
CYP450 2D6 SubstrateNon-substrate0.8355
CYP450 3A4 SubstrateNon-substrate0.6009
CYP450 1A2 InhibitorInhibitor0.8021
CYP450 2C9 InhibitorNon-inhibitor0.5483
CYP450 2D6 InhibitorNon-inhibitor0.9410
CYP450 2C19 InhibitorInhibitor0.8551
CYP450 3A4 InhibitorNon-inhibitor0.9615
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7366
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6983
Non-inhibitor0.7829
AMES ToxicityNon AMES toxic0.8176
CarcinogensNon-carcinogens0.8082
Fish ToxicityHigh FHMT0.5500
Tetrahymena Pyriformis ToxicityHigh TPT0.9318
Honey Bee ToxicityHigh HBT0.7565
BiodegradationNot ready biodegradable0.6813
Acute Oral ToxicityIII0.8123
Carcinogenicity (Three-class)Warning0.4634

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1307LogS
Caco-2 Permeability1.5492LogPapp, cm/s
Rat Acute Toxicity1.5298LD50, mol/kg
Fish Toxicity1.1211pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5756pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, ToxCast & Tox21 Chemicals
PubChem LinkURL Link