Ethyl 4-hydroxybenzoate (Predicted)

Basic Info

FADB-China IDP1203
Molecular NameEthyl 4-hydroxybenzoate
Basis for prediction Butyl p-hydroxybenzoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7907
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8634
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCCOC(=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+0.7623
Human Intestinal AbsorptionHIA+0.9962
Caco-2 PermeabilityCaco2+0.8866
P-glycoprotein SubstrateNon-substrate0.6663
P-glycoprotein InhibitorNon-inhibitor0.9298
Non-inhibitor0.9513
Renal Organic Cation TransporterNon-inhibitor0.8624
Distribution
Subcellular localizationMitochondria0.9320
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7745
CYP450 2D6 SubstrateNon-substrate0.9123
CYP450 3A4 SubstrateNon-substrate0.7058
CYP450 1A2 InhibitorNon-inhibitor0.5392
CYP450 2C9 InhibitorNon-inhibitor0.9528
CYP450 2D6 InhibitorNon-inhibitor0.9700
CYP450 2C19 InhibitorNon-inhibitor0.9016
CYP450 3A4 InhibitorNon-inhibitor0.9721
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8670
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9456
Non-inhibitor0.9622
AMES ToxicityNon AMES toxic0.9434
CarcinogensNon-carcinogens0.7315
Fish ToxicityHigh FHMT0.7529
Tetrahymena Pyriformis ToxicityHigh TPT0.9568
Honey Bee ToxicityHigh HBT0.8224
BiodegradationReady biodegradable0.9063
Acute Oral ToxicityIII0.8777
Carcinogenicity (Three-class)Non-required0.6027

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2875LogS
Caco-2 Permeability1.0546LogPapp, cm/s
Rat Acute Toxicity1.9148LD50, mol/kg
Fish Toxicity1.6309pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6049pIGC50, ug/L

References

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