Propylparaben (Predicted)

Basic Info

FADB-China IDP0019
Molecular NamePropylparaben
Basis for prediction Butyl p-hydroxybenzoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8667
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9463
Similarity (based on MCS)0.9286
2D StructureNo image
SMILESCCCOC(=O)c1ccc(O)cc1
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+0.8048
Human Intestinal AbsorptionHIA+0.9955
Caco-2 PermeabilityCaco2+0.8663
P-glycoprotein SubstrateNon-substrate0.6327
P-glycoprotein InhibitorNon-inhibitor0.9050
Non-inhibitor0.9572
Renal Organic Cation TransporterNon-inhibitor0.8374
Distribution
Subcellular localizationMitochondria0.8806
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7784
CYP450 2D6 SubstrateNon-substrate0.8839
CYP450 3A4 SubstrateNon-substrate0.6157
CYP450 1A2 InhibitorInhibitor0.7756
CYP450 2C9 InhibitorNon-inhibitor0.9119
CYP450 2D6 InhibitorNon-inhibitor0.9411
CYP450 2C19 InhibitorInhibitor0.5806
CYP450 3A4 InhibitorNon-inhibitor0.9631
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8925
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8877
Non-inhibitor0.9354
AMES ToxicityNon AMES toxic0.9686
CarcinogensNon-carcinogens0.8166
Fish ToxicityHigh FHMT0.6508
Tetrahymena Pyriformis ToxicityHigh TPT0.9767
Honey Bee ToxicityHigh HBT0.7643
BiodegradationReady biodegradable0.9390
Acute Oral ToxicityIII0.8523
Carcinogenicity (Three-class)Non-required0.5469

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3823LogS
Caco-2 Permeability1.2293LogPapp, cm/s
Rat Acute Toxicity1.8885LD50, mol/kg
Fish Toxicity1.1549pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2617pIGC50, ug/L

References

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