Diisoundecyl Phthalate (Predicted)

Basic Info

FADB-China IDP1250
Molecular NameDiisoundecyl Phthalate
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6273
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9463
Similarity (based on MCS)0.7027
2D StructureNo image
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(CCC)C(CC)CCC
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+0.9422
Human Intestinal AbsorptionHIA+0.9751
Caco-2 PermeabilityCaco2+0.7014
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.6918
Non-inhibitor0.7542
Renal Organic Cation TransporterNon-inhibitor0.8464
Distribution
Subcellular localizationMitochondria0.8745
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8547
CYP450 2D6 SubstrateNon-substrate0.8752
CYP450 3A4 SubstrateNon-substrate0.5541
CYP450 1A2 InhibitorNon-inhibitor0.6798
CYP450 2C9 InhibitorNon-inhibitor0.8072
CYP450 2D6 InhibitorNon-inhibitor0.8484
CYP450 2C19 InhibitorNon-inhibitor0.6324
CYP450 3A4 InhibitorNon-inhibitor0.7759
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6898
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8904
Non-inhibitor0.7354
AMES ToxicityNon AMES toxic0.9364
CarcinogensNon-carcinogens0.7249
Fish ToxicityHigh FHMT0.9924
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityHigh HBT0.5633
BiodegradationReady biodegradable0.6079
Acute Oral ToxicityIV0.7807
Carcinogenicity (Three-class)Warning0.5422

ADMET -- Regression

Model Value Unit
Aqueous solubility-6.2835LogS
Caco-2 Permeability0.9862LogPapp, cm/s
Rat Acute Toxicity1.0755LD50, mol/kg
Fish Toxicity0.1349pLC50, mg/L
Tetrahymena Pyriformis Toxicity2.0984pIGC50, ug/L

References

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