Di-isononylphthalate (Predicted)

Basic Info

FADB-China IDP1235
Molecular NameDi-isononylphthalate
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5743
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9263
Similarity (based on MCS)0.7059
2D StructureNo image
SMILESCC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(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, T3DB, OpenFoodTox, OECD HPV Chemicals
PubChem LinkURL Link