Phthalic acid, bis (2-methoxyethyl) ester (Predicted)

Basic Info

FADB-China IDP1307
Molecular NamePhthalic acid, bis (2-methoxyethyl) ester
Basis for prediction DINP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5682
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8500
Similarity (based on MCS)0.4706
2D StructureNo image
SMILESCOCCOC(=O)c1ccccc1C(=O)OCCOC
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+0.9566
Human Intestinal AbsorptionHIA+0.9421
Caco-2 PermeabilityCaco2+0.6893
P-glycoprotein SubstrateSubstrate0.5183
P-glycoprotein InhibitorNon-inhibitor0.7035
Non-inhibitor0.8464
Renal Organic Cation TransporterNon-inhibitor0.7950
Distribution
Subcellular localizationMitochondria0.8685
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8358
CYP450 2D6 SubstrateNon-substrate0.8420
CYP450 3A4 SubstrateNon-substrate0.5559
CYP450 1A2 InhibitorNon-inhibitor0.5949
CYP450 2C9 InhibitorNon-inhibitor0.8208
CYP450 2D6 InhibitorNon-inhibitor0.9310
CYP450 2C19 InhibitorNon-inhibitor0.7352
CYP450 3A4 InhibitorNon-inhibitor0.9638
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9028
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9422
Non-inhibitor0.9123
AMES ToxicityAMES toxic0.7320
CarcinogensNon-carcinogens0.8397
Fish ToxicityHigh FHMT0.9070
Tetrahymena Pyriformis ToxicityHigh TPT0.9766
Honey Bee ToxicityLow HBT0.5372
BiodegradationReady biodegradable0.8688
Acute Oral ToxicityIII0.7531
Carcinogenicity (Three-class)Non-required0.5379

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1557LogS
Caco-2 Permeability1.1948LogPapp, cm/s
Rat Acute Toxicity1.8309LD50, mol/kg
Fish Toxicity0.5859pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5551pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China, OpenFoodTox, OECD HPV Chemicals, ToxCast & Tox21 Chemicals
PubChem LinkURL Link