Diisohexyl phthalate (Predicted)

Basic Info

FADB-China IDP1276
Molecular NameDiisohexyl phthalate
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6067
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9112
Similarity (based on MCS)0.7333
2D StructureNo image
SMILESCC(C)CCCOC(=O)c1ccccc1C(=O)OCCCC(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+0.9450
Human Intestinal AbsorptionHIA+0.9437
Caco-2 PermeabilityCaco2+0.7101
P-glycoprotein SubstrateNon-substrate0.5589
P-glycoprotein InhibitorNon-inhibitor0.7565
Non-inhibitor0.8438
Renal Organic Cation TransporterNon-inhibitor0.8320
Distribution
Subcellular localizationMitochondria0.8800
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8162
CYP450 2D6 SubstrateNon-substrate0.8703
CYP450 3A4 SubstrateSubstrate0.5138
CYP450 1A2 InhibitorNon-inhibitor0.6107
CYP450 2C9 InhibitorNon-inhibitor0.6811
CYP450 2D6 InhibitorNon-inhibitor0.9036
CYP450 2C19 InhibitorNon-inhibitor0.7369
CYP450 3A4 InhibitorNon-inhibitor0.8889
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8120
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9493
Non-inhibitor0.8969
AMES ToxicityNon AMES toxic0.8783
CarcinogensNon-carcinogens0.7049
Fish ToxicityHigh FHMT0.9757
Tetrahymena Pyriformis ToxicityHigh TPT0.9974
Honey Bee ToxicityHigh HBT0.5772
BiodegradationReady biodegradable0.7224
Acute Oral ToxicityIV0.6693
Carcinogenicity (Three-class)Warning0.5279

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.4631LogS
Caco-2 Permeability1.1908LogPapp, cm/s
Rat Acute Toxicity1.3202LD50, mol/kg
Fish Toxicity-0.0093pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.4092pIGC50, ug/L

References

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