Di-N-Propyl Phthalate (Predicted)

Basic Info

FADB-China IDP1252
Molecular NameDi-N-Propyl Phthalate
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6076
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8688
Similarity (based on MCS)0.6429
2D StructureNo image
SMILESCCCOC(=O)c1ccccc1C(=O)OCCC
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+0.9338
Human Intestinal AbsorptionHIA+0.9760
Caco-2 PermeabilityCaco2+0.7171
P-glycoprotein SubstrateNon-substrate0.6187
P-glycoprotein InhibitorNon-inhibitor0.7581
Non-inhibitor0.9383
Renal Organic Cation TransporterNon-inhibitor0.8689
Distribution
Subcellular localizationMitochondria0.9086
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8514
CYP450 2D6 SubstrateNon-substrate0.8853
CYP450 3A4 SubstrateNon-substrate0.6257
CYP450 1A2 InhibitorInhibitor0.6006
CYP450 2C9 InhibitorNon-inhibitor0.6511
CYP450 2D6 InhibitorNon-inhibitor0.8898
CYP450 2C19 InhibitorNon-inhibitor0.5322
CYP450 3A4 InhibitorNon-inhibitor0.9319
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6528
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9301
Non-inhibitor0.9304
AMES ToxicityNon AMES toxic0.9472
CarcinogensNon-carcinogens0.7081
Fish ToxicityHigh FHMT0.9199
Tetrahymena Pyriformis ToxicityHigh TPT0.9977
Honey Bee ToxicityHigh HBT0.5515
BiodegradationReady biodegradable0.8886
Acute Oral ToxicityIV0.5493
Carcinogenicity (Three-class)Warning0.5214

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7433LogS
Caco-2 Permeability1.2071LogPapp, cm/s
Rat Acute Toxicity1.6027LD50, mol/kg
Fish Toxicity0.3876pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1858pIGC50, ug/L

References

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