Benzoic acid, 4-(dimethylamino)-, ethyl ester (Predicted)

Basic Info

FADB-China IDP2440
Molecular NameBenzoic acid, 4-(dimethylamino)-, ethyl ester
Basis for prediction Benzocaine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7229
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8447
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCCOC(=O)c1ccc(N(C)C)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+0.9442
Human Intestinal AbsorptionHIA+0.9890
Caco-2 PermeabilityCaco2+0.7680
P-glycoprotein SubstrateNon-substrate0.7779
P-glycoprotein InhibitorNon-inhibitor0.8882
Non-inhibitor0.8780
Renal Organic Cation TransporterNon-inhibitor0.8299
Distribution
Subcellular localizationMitochondria0.7692
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8160
CYP450 2D6 SubstrateNon-substrate0.7856
CYP450 3A4 SubstrateNon-substrate0.5076
CYP450 1A2 InhibitorInhibitor0.5937
CYP450 2C9 InhibitorNon-inhibitor0.9298
CYP450 2D6 InhibitorNon-inhibitor0.9311
CYP450 2C19 InhibitorNon-inhibitor0.8916
CYP450 3A4 InhibitorNon-inhibitor0.9613
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6852
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9606
Non-inhibitor0.8869
AMES ToxicityNon AMES toxic0.5614
CarcinogensCarcinogens 0.6637
Fish ToxicityHigh FHMT0.8263
Tetrahymena Pyriformis ToxicityHigh TPT0.8915
Honey Bee ToxicityLow HBT0.5447
BiodegradationNot ready biodegradable0.7585
Acute Oral ToxicityIII0.5094
Carcinogenicity (Three-class)Non-required0.4767

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4939LogS
Caco-2 Permeability1.6770LogPapp, cm/s
Rat Acute Toxicity2.6058LD50, mol/kg
Fish Toxicity1.2324pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4515pIGC50, ug/L

References

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