Mercuribenzoic Acid (Predicted)

Basic Info

FADB-China IDP1182
Molecular NameMercuribenzoic Acid
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5424
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7458
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESO=C(O)c1ccc([Hg])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+0.9523
Human Intestinal AbsorptionHIA+0.9885
Caco-2 PermeabilityCaco2+0.8911
P-glycoprotein SubstrateNon-substrate0.8489
P-glycoprotein InhibitorNon-inhibitor0.9902
Non-inhibitor0.9939
Renal Organic Cation TransporterNon-inhibitor0.9132
Distribution
Subcellular localizationMitochondria0.6401
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8003
CYP450 2D6 SubstrateNon-substrate0.9585
CYP450 3A4 SubstrateNon-substrate0.8301
CYP450 1A2 InhibitorNon-inhibitor0.7296
CYP450 2C9 InhibitorNon-inhibitor0.9611
CYP450 2D6 InhibitorNon-inhibitor0.9057
CYP450 2C19 InhibitorNon-inhibitor0.9632
CYP450 3A4 InhibitorNon-inhibitor0.9691
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9848
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9708
Non-inhibitor0.9869
AMES ToxicityNon AMES toxic0.9867
CarcinogensNon-carcinogens0.6082
Fish ToxicityHigh FHMT0.7216
Tetrahymena Pyriformis ToxicityHigh TPT0.8756
Honey Bee ToxicityHigh HBT0.7118
BiodegradationReady biodegradable0.8973
Acute Oral ToxicityIII0.7905
Carcinogenicity (Three-class)Non-required0.7428

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6135LogS
Caco-2 Permeability1.8059LogPapp, cm/s
Rat Acute Toxicity1.8892LD50, mol/kg
Fish Toxicity2.4844pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4321pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link