Diallyl Phthalate (Predicted)

Basic Info

FADB-China IDP1320
Molecular NameDiallyl Phthalate
Basis for prediction DEP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6897
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9545
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESC=CCOC(=O)c1ccccc1C(=O)OCC=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+0.9570
Human Intestinal AbsorptionHIA+0.9203
Caco-2 PermeabilityCaco2+0.6503
P-glycoprotein SubstrateNon-substrate0.7244
P-glycoprotein InhibitorNon-inhibitor0.7841
Non-inhibitor0.8937
Renal Organic Cation TransporterNon-inhibitor0.8379
Distribution
Subcellular localizationMitochondria0.8961
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8538
CYP450 2D6 SubstrateNon-substrate0.9158
CYP450 3A4 SubstrateNon-substrate0.7578
CYP450 1A2 InhibitorNon-inhibitor0.5917
CYP450 2C9 InhibitorNon-inhibitor0.7383
CYP450 2D6 InhibitorNon-inhibitor0.8947
CYP450 2C19 InhibitorNon-inhibitor0.5167
CYP450 3A4 InhibitorNon-inhibitor0.7200
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6008
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9412
Non-inhibitor0.9778
AMES ToxicityNon AMES toxic0.9147
CarcinogensNon-carcinogens0.6926
Fish ToxicityHigh FHMT0.9957
Tetrahymena Pyriformis ToxicityHigh TPT0.9981
Honey Bee ToxicityHigh HBT0.6745
BiodegradationReady biodegradable0.7563
Acute Oral ToxicityIII0.8309
Carcinogenicity (Three-class)Non-required0.7250

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0677LogS
Caco-2 Permeability1.0223LogPapp, cm/s
Rat Acute Toxicity2.1701LD50, mol/kg
Fish Toxicity-0.3768pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1063pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OECD HPV Chemicals, ToxCast & Tox21 Chemicals
PubChem LinkURL Link