Di-N-Pentyl Phthalate (Predicted)

Basic Info

FADB-China IDP1264
Molecular NameDi-N-Pentyl Phthalate
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6437
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9255
Similarity (based on MCS)0.7857
2D StructureNo image
SMILESCCCCCOC(=O)c1ccccc1C(=O)OCCCCC
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+0.9551
Human Intestinal AbsorptionHIA+0.9729
Caco-2 PermeabilityCaco2+0.7050
P-glycoprotein SubstrateSubstrate0.5227
P-glycoprotein InhibitorNon-inhibitor0.7680
Non-inhibitor0.9367
Renal Organic Cation TransporterNon-inhibitor0.8473
Distribution
Subcellular localizationMitochondria0.8844
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8510
CYP450 2D6 SubstrateNon-substrate0.8747
CYP450 3A4 SubstrateNon-substrate0.5910
CYP450 1A2 InhibitorNon-inhibitor0.5738
CYP450 2C9 InhibitorNon-inhibitor0.7801
CYP450 2D6 InhibitorNon-inhibitor0.8297
CYP450 2C19 InhibitorNon-inhibitor0.6076
CYP450 3A4 InhibitorNon-inhibitor0.8748
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6249
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9288
Non-inhibitor0.7824
AMES ToxicityNon AMES toxic0.9378
CarcinogensNon-carcinogens0.7527
Fish ToxicityHigh FHMT0.9793
Tetrahymena Pyriformis ToxicityHigh TPT0.9979
Honey Bee ToxicityHigh HBT0.5180
BiodegradationReady biodegradable0.8010
Acute Oral ToxicityIII0.5357
Carcinogenicity (Three-class)Warning0.5268

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.9880LogS
Caco-2 Permeability1.0510LogPapp, cm/s
Rat Acute Toxicity1.2632LD50, mol/kg
Fish Toxicity0.2625pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.4997pIGC50, ug/L

References

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