Di(2-propylheptyl) phthalate (Predicted)

Basic Info

FADB-China IDP1290
Molecular NameDi(2-propylheptyl) phthalate
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7692
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9882
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCCCCCC(CCC)COC(=O)c1ccccc1C(=O)OCC(CCC)CCCCC
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+0.9383
Human Intestinal AbsorptionHIA+0.9797
Caco-2 PermeabilityCaco2+0.7003
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.7174
Non-inhibitor0.5466
Renal Organic Cation TransporterNon-inhibitor0.8446
Distribution
Subcellular localizationMitochondria0.8662
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8479
CYP450 2D6 SubstrateNon-substrate0.8655
CYP450 3A4 SubstrateNon-substrate0.5881
CYP450 1A2 InhibitorNon-inhibitor0.6539
CYP450 2C9 InhibitorNon-inhibitor0.7448
CYP450 2D6 InhibitorNon-inhibitor0.8432
CYP450 2C19 InhibitorNon-inhibitor0.6310
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6709
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9063
Non-inhibitor0.7755
AMES ToxicityNon AMES toxic0.9322
CarcinogensNon-carcinogens0.7116
Fish ToxicityHigh FHMT0.9959
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityHigh HBT0.5816
BiodegradationReady biodegradable0.6368
Acute Oral ToxicityIV0.7176
Carcinogenicity (Three-class)Warning0.5434

ADMET -- Regression

Model Value Unit
Aqueous solubility-6.2807LogS
Caco-2 Permeability1.0128LogPapp, cm/s
Rat Acute Toxicity1.0838LD50, mol/kg
Fish Toxicity0.2941pLC50, mg/L
Tetrahymena Pyriformis Toxicity2.1076pIGC50, ug/L

References

TitleData Sources
Source , HPV EPA Chemicals, OECD HPV Chemicals
PubChem LinkURL Link