Monoethylhexyl Phthalic Acid (Predicted)

Basic Info

FADB-China IDP1253
Molecular NameMonoethylhexyl Phthalic Acid
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7239
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9970
Similarity (based on MCS)0.7143
2D StructureNo image
SMILESCCCCC(CC)COC(=O)c1ccccc1C(=O)O
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+0.9286
Human Intestinal AbsorptionHIA+0.9580
Caco-2 PermeabilityCaco2+0.7033
P-glycoprotein SubstrateNon-substrate0.5135
P-glycoprotein InhibitorNon-inhibitor0.8833
Non-inhibitor0.7007
Renal Organic Cation TransporterNon-inhibitor0.8630
Distribution
Subcellular localizationMitochondria0.9141
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8252
CYP450 2D6 SubstrateNon-substrate0.8884
CYP450 3A4 SubstrateNon-substrate0.6339
CYP450 1A2 InhibitorNon-inhibitor0.7541
CYP450 2C9 InhibitorNon-inhibitor0.7751
CYP450 2D6 InhibitorNon-inhibitor0.8522
CYP450 2C19 InhibitorNon-inhibitor0.8092
CYP450 3A4 InhibitorNon-inhibitor0.8714
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8502
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9449
Non-inhibitor0.8097
AMES ToxicityNon AMES toxic0.9523
CarcinogensNon-carcinogens0.8047
Fish ToxicityHigh FHMT0.9926
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityHigh HBT0.5372
BiodegradationReady biodegradable0.8475
Acute Oral ToxicityIII0.8214
Carcinogenicity (Three-class)Non-required0.5873

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.2179LogS
Caco-2 Permeability0.9043LogPapp, cm/s
Rat Acute Toxicity1.9034LD50, mol/kg
Fish Toxicity0.5883pLC50, mg/L
Tetrahymena Pyriformis Toxicity2.0277pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, ToxinDB, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link