Monoethyl Phthalate (Predicted)

Basic Info

FADB-China IDP1319
Molecular NameMonoethyl Phthalate
Basis for prediction DEP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7600
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9913
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCCOC(=O)c1ccccc1C(=O)O
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+0.9157
Human Intestinal AbsorptionHIA+0.9635
Caco-2 PermeabilityCaco2+0.6573
P-glycoprotein SubstrateNon-substrate0.6713
P-glycoprotein InhibitorNon-inhibitor0.9089
Non-inhibitor0.9441
Renal Organic Cation TransporterNon-inhibitor0.9068
Distribution
Subcellular localizationMitochondria0.9375
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7835
CYP450 2D6 SubstrateNon-substrate0.9341
CYP450 3A4 SubstrateNon-substrate0.7682
CYP450 1A2 InhibitorNon-inhibitor0.8313
CYP450 2C9 InhibitorNon-inhibitor0.7552
CYP450 2D6 InhibitorNon-inhibitor0.9364
CYP450 2C19 InhibitorNon-inhibitor0.8775
CYP450 3A4 InhibitorNon-inhibitor0.9632
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9072
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9743
Non-inhibitor0.9736
AMES ToxicityNon AMES toxic0.9664
CarcinogensNon-carcinogens0.6573
Fish ToxicityHigh FHMT0.9123
Tetrahymena Pyriformis ToxicityHigh TPT0.9822
Honey Bee ToxicityHigh HBT0.5907
BiodegradationReady biodegradable0.9104
Acute Oral ToxicityIII0.7854
Carcinogenicity (Three-class)Non-required0.7193

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3687LogS
Caco-2 Permeability0.8059LogPapp, cm/s
Rat Acute Toxicity1.7747LD50, mol/kg
Fish Toxicity1.8240pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6670pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB
PubChem LinkURL Link