Phthalic acid, diethyl ester (Predicted)

Basic Info

FADB-China IDP1435
Molecular NamePhthalic acid, diethyl ester
Basis for prediction DPP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6667
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8851
Similarity (based on MCS)0.7273
2D StructureNo image
SMILESCCOC(=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+0.9230
Human Intestinal AbsorptionHIA+0.9789
Caco-2 PermeabilityCaco2+0.7139
P-glycoprotein SubstrateNon-substrate0.6528
P-glycoprotein InhibitorNon-inhibitor0.8359
Non-inhibitor0.9369
Renal Organic Cation TransporterNon-inhibitor0.8883
Distribution
Subcellular localizationMitochondria0.9078
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8487
CYP450 2D6 SubstrateNon-substrate0.9126
CYP450 3A4 SubstrateNon-substrate0.7159
CYP450 1A2 InhibitorNon-inhibitor0.5000
CYP450 2C9 InhibitorNon-inhibitor0.7056
CYP450 2D6 InhibitorNon-inhibitor0.9214
CYP450 2C19 InhibitorNon-inhibitor0.7034
CYP450 3A4 InhibitorNon-inhibitor0.9429
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5756
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9675
Non-inhibitor0.9656
AMES ToxicityNon AMES toxic0.9476
CarcinogensNon-carcinogens0.5538
Fish ToxicityHigh FHMT0.9447
Tetrahymena Pyriformis ToxicityHigh TPT0.9786
Honey Bee ToxicityHigh HBT0.6285
BiodegradationReady biodegradable0.8170
Acute Oral ToxicityIV0.6469
Carcinogenicity (Three-class)Non-required0.6602

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5627LogS
Caco-2 Permeability1.0481LogPapp, cm/s
Rat Acute Toxicity1.4434LD50, mol/kg
Fish Toxicity1.3772pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6712pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link