Bis(2-methoxyethyl) phthalate (Predicted)

Basic Info

FADB-China IDP1270
Molecular NameBis(2-methoxyethyl) phthalate
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5714
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9007
Similarity (based on MCS)0.6071
2D StructureNo image
SMILESCCCCOC(=O)c1ccccc1C(=O)OC
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+0.9451
Human Intestinal AbsorptionHIA+0.9758
Caco-2 PermeabilityCaco2+0.7598
P-glycoprotein SubstrateNon-substrate0.5912
P-glycoprotein InhibitorNon-inhibitor0.7926
Non-inhibitor0.9309
Renal Organic Cation TransporterNon-inhibitor0.8498
Distribution
Subcellular localizationMitochondria0.8989
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8404
CYP450 2D6 SubstrateNon-substrate0.8687
CYP450 3A4 SubstrateNon-substrate0.5782
CYP450 1A2 InhibitorInhibitor0.5896
CYP450 2C9 InhibitorNon-inhibitor0.7934
CYP450 2D6 InhibitorNon-inhibitor0.9305
CYP450 2C19 InhibitorNon-inhibitor0.6160
CYP450 3A4 InhibitorNon-inhibitor0.9053
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7443
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9579
Non-inhibitor0.9435
AMES ToxicityNon AMES toxic0.8763
CarcinogensNon-carcinogens0.8020
Fish ToxicityHigh FHMT0.9402
Tetrahymena Pyriformis ToxicityHigh TPT0.9966
Honey Bee ToxicityHigh HBT0.5748
BiodegradationReady biodegradable0.9395
Acute Oral ToxicityIII0.6655
Carcinogenicity (Three-class)Non-required0.5544

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8404LogS
Caco-2 Permeability1.2902LogPapp, cm/s
Rat Acute Toxicity1.7015LD50, mol/kg
Fish Toxicity0.3182pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2373pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link