Phthalic acid, mixed esters with ethyl glycolate and ethanol (Predicted)

Basic Info

FADB-China IDP1506
Molecular NamePhthalic acid, mixed esters with ethyl glycolate and ethanol
Basis for prediction DBEP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5679
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8534
Similarity (based on MCS)0.7037
2D StructureNo image
SMILESCCOC(=O)COC(=O)c1ccccc1C(=O)OCC
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+0.9382
Human Intestinal AbsorptionHIA+0.9613
Caco-2 PermeabilityCaco2+0.6187
P-glycoprotein SubstrateNon-substrate0.5742
P-glycoprotein InhibitorNon-inhibitor0.6431
Non-inhibitor0.9222
Renal Organic Cation TransporterNon-inhibitor0.8952
Distribution
Subcellular localizationMitochondria0.9188
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8725
CYP450 2D6 SubstrateNon-substrate0.9008
CYP450 3A4 SubstrateNon-substrate0.6378
CYP450 1A2 InhibitorInhibitor0.5095
CYP450 2C9 InhibitorNon-inhibitor0.6335
CYP450 2D6 InhibitorNon-inhibitor0.8942
CYP450 2C19 InhibitorNon-inhibitor0.5418
CYP450 3A4 InhibitorNon-inhibitor0.8763
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5087
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9764
Non-inhibitor0.8409
AMES ToxicityNon AMES toxic0.8726
CarcinogensNon-carcinogens0.6469
Fish ToxicityHigh FHMT0.9331
Tetrahymena Pyriformis ToxicityHigh TPT0.9628
Honey Bee ToxicityHigh HBT0.5146
BiodegradationReady biodegradable0.6449
Acute Oral ToxicityIV0.7181
Carcinogenicity (Three-class)Non-required0.5744

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9338LogS
Caco-2 Permeability0.7675LogPapp, cm/s
Rat Acute Toxicity1.4180LD50, mol/kg
Fish Toxicity1.5369pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1844pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link