Methyl 4-aminobenzoate (Predicted)

Basic Info

FADB-China IDP2433
Molecular NameMethyl 4-aminobenzoate
Basis for prediction Benzocaine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7838
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9138
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCOC(=O)c1ccc(N)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+0.9467
Human Intestinal AbsorptionHIA+0.9891
Caco-2 PermeabilityCaco2+0.7762
P-glycoprotein SubstrateNon-substrate0.8601
P-glycoprotein InhibitorNon-inhibitor0.9754
Non-inhibitor0.9663
Renal Organic Cation TransporterNon-inhibitor0.8952
Distribution
Subcellular localizationLysosome0.4624
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8213
CYP450 2D6 SubstrateNon-substrate0.8627
CYP450 3A4 SubstrateNon-substrate0.7287
CYP450 1A2 InhibitorInhibitor0.5116
CYP450 2C9 InhibitorNon-inhibitor0.9354
CYP450 2D6 InhibitorNon-inhibitor0.9634
CYP450 2C19 InhibitorNon-inhibitor0.9398
CYP450 3A4 InhibitorNon-inhibitor0.9526
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9263
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9740
Non-inhibitor0.9777
AMES ToxicityNon AMES toxic0.9317
CarcinogensNon-carcinogens0.6362
Fish ToxicityHigh FHMT0.6304
Tetrahymena Pyriformis ToxicityHigh TPT0.8170
Honey Bee ToxicityLow HBT0.5547
BiodegradationReady biodegradable0.7114
Acute Oral ToxicityIII0.7701
Carcinogenicity (Three-class)Non-required0.5959

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6527LogS
Caco-2 Permeability1.5321LogPapp, cm/s
Rat Acute Toxicity1.8088LD50, mol/kg
Fish Toxicity2.0968pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2787pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link