4-Aminobenzoic Acid (Predicted)

Basic Info

FADB-China IDP1181
Molecular Name4-Aminobenzoic Acid
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5424
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7213
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESNc1ccc(C(=O)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+0.8436
Human Intestinal AbsorptionHIA+0.9570
Caco-2 PermeabilityCaco2+0.7127
P-glycoprotein SubstrateNon-substrate0.8718
P-glycoprotein InhibitorNon-inhibitor0.9933
Non-inhibitor0.9847
Renal Organic Cation TransporterNon-inhibitor0.9312
Distribution
Subcellular localizationMitochondria0.4179
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8483
CYP450 2D6 SubstrateNon-substrate0.9026
CYP450 3A4 SubstrateNon-substrate0.8251
CYP450 1A2 InhibitorNon-inhibitor0.8700
CYP450 2C9 InhibitorNon-inhibitor0.9046
CYP450 2D6 InhibitorNon-inhibitor0.9844
CYP450 2C19 InhibitorNon-inhibitor0.9552
CYP450 3A4 InhibitorNon-inhibitor0.9397
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9841
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9841
Non-inhibitor0.9781
AMES ToxicityNon AMES toxic0.9482
CarcinogensNon-carcinogens0.5373
Fish ToxicityHigh FHMT0.5755
Tetrahymena Pyriformis ToxicityLow TPT0.6708
Honey Bee ToxicityLow HBT0.6985
BiodegradationReady biodegradable0.6370
Acute Oral ToxicityIV0.6246
Carcinogenicity (Three-class)Non-required0.7015

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.5896LogS
Caco-2 Permeability1.3700LogPapp, cm/s
Rat Acute Toxicity1.3620LD50, mol/kg
Fish Toxicity2.8595pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9451pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link