Phthalic acid, diisooctyl ester (Predicted)

Basic Info

FADB-China IDP1238
Molecular NamePhthalic acid, diisooctyl ester
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5979
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9290
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESCC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C
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+0.9270
Human Intestinal AbsorptionHIA+0.9547
Caco-2 PermeabilityCaco2+0.6810
P-glycoprotein SubstrateNon-substrate0.5117
P-glycoprotein InhibitorNon-inhibitor0.7375
Non-inhibitor0.6907
Renal Organic Cation TransporterNon-inhibitor0.8189
Distribution
Subcellular localizationMitochondria0.9107
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8328
CYP450 2D6 SubstrateNon-substrate0.8727
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorNon-inhibitor0.7392
CYP450 2C9 InhibitorNon-inhibitor0.7591
CYP450 2D6 InhibitorNon-inhibitor0.8986
CYP450 2C19 InhibitorNon-inhibitor0.7283
CYP450 3A4 InhibitorNon-inhibitor0.7913
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8125
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9078
Non-inhibitor0.8010
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.7411
Fish ToxicityHigh FHMT0.9962
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityHigh HBT0.5694
BiodegradationReady biodegradable0.5383
Acute Oral ToxicityIV0.7863
Carcinogenicity (Three-class)Warning0.5066

ADMET -- Regression

Model Value Unit
Aqueous solubility-6.5776LogS
Caco-2 Permeability1.0364LogPapp, cm/s
Rat Acute Toxicity1.1979LD50, mol/kg
Fish Toxicity-0.0759pLC50, mg/L
Tetrahymena Pyriformis Toxicity2.1100pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox
PubChem LinkURL Link