2-Aminobenzoic Acid (Predicted)

Basic Info

FADB-China IDP1178
Molecular Name2-Aminobenzoic Acid
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5763
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6377
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESNc1ccccc1C(=O)O
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+0.7328
Human Intestinal AbsorptionHIA+0.8876
Caco-2 PermeabilityCaco2+0.6414
P-glycoprotein SubstrateNon-substrate0.8790
P-glycoprotein InhibitorNon-inhibitor0.9767
Non-inhibitor0.9835
Renal Organic Cation TransporterNon-inhibitor0.9396
Distribution
Subcellular localizationMitochondria0.6109
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8094
CYP450 2D6 SubstrateNon-substrate0.9175
CYP450 3A4 SubstrateNon-substrate0.8234
CYP450 1A2 InhibitorInhibitor0.5081
CYP450 2C9 InhibitorNon-inhibitor0.5999
CYP450 2D6 InhibitorNon-inhibitor0.9803
CYP450 2C19 InhibitorNon-inhibitor0.9399
CYP450 3A4 InhibitorNon-inhibitor0.9574
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9628
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9805
Non-inhibitor0.9565
AMES ToxicityNon AMES toxic0.8629
CarcinogensNon-carcinogens0.6467
Fish ToxicityHigh FHMT0.7079
Tetrahymena Pyriformis ToxicityLow TPT0.7418
Honey Bee ToxicityLow HBT0.7518
BiodegradationReady biodegradable0.6780
Acute Oral ToxicityIV0.6304
Carcinogenicity (Three-class)Non-required0.7800

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.5826LogS
Caco-2 Permeability1.1725LogPapp, cm/s
Rat Acute Toxicity1.4350LD50, mol/kg
Fish Toxicity2.4675pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9634pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals, DEA Chemicals, DrugBank, HPV EPA Chemicals, CAC Veterinary Drug, T3DB, IARC Carcinogens Group 3
PubChem LinkURL Link