Diisopentyl phthalate (Predicted)

Basic Info

FADB-China IDP1294
Molecular NameDiisopentyl phthalate
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5882
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9053
Similarity (based on MCS)0.6667
2D StructureNo image
SMILESCC(C)CCOC(=O)c1ccccc1C(=O)OCCC(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+0.9229
Human Intestinal AbsorptionHIA+0.9586
Caco-2 PermeabilityCaco2+0.7209
P-glycoprotein SubstrateNon-substrate0.5603
P-glycoprotein InhibitorNon-inhibitor0.7673
Non-inhibitor0.8935
Renal Organic Cation TransporterNon-inhibitor0.8410
Distribution
Subcellular localizationMitochondria0.9030
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8072
CYP450 2D6 SubstrateNon-substrate0.8651
CYP450 3A4 SubstrateNon-substrate0.5244
CYP450 1A2 InhibitorNon-inhibitor0.5231
CYP450 2C9 InhibitorNon-inhibitor0.6633
CYP450 2D6 InhibitorNon-inhibitor0.9102
CYP450 2C19 InhibitorNon-inhibitor0.6831
CYP450 3A4 InhibitorNon-inhibitor0.8958
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8044
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9471
Non-inhibitor0.9402
AMES ToxicityNon AMES toxic0.8538
CarcinogensNon-carcinogens0.6986
Fish ToxicityHigh FHMT0.9844
Tetrahymena Pyriformis ToxicityHigh TPT0.9986
Honey Bee ToxicityHigh HBT0.6072
BiodegradationReady biodegradable0.6951
Acute Oral ToxicityIV0.7664
Carcinogenicity (Three-class)Warning0.5182

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.2865LogS
Caco-2 Permeability1.2997LogPapp, cm/s
Rat Acute Toxicity1.4430LD50, mol/kg
Fish Toxicity-0.2501pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.5816pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link