3-Mercuri-4-Aminobenzenesulfonamide (Predicted)

Basic Info

FADB-China IDP1894
Molecular Name3-Mercuri-4-Aminobenzenesulfonamide
Basis for prediction Sulfanilamide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5797
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6824
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESNc1ccc(S(N)(=O)=O)cc1[Hg]
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+0.9592
Human Intestinal AbsorptionHIA+0.9886
Caco-2 PermeabilityCaco2+0.5472
P-glycoprotein SubstrateNon-substrate0.9218
P-glycoprotein InhibitorNon-inhibitor0.9537
Non-inhibitor0.9392
Renal Organic Cation TransporterNon-inhibitor0.9234
Distribution
Subcellular localizationMitochondria0.5279
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7978
CYP450 2D6 SubstrateNon-substrate0.8858
CYP450 3A4 SubstrateNon-substrate0.7546
CYP450 1A2 InhibitorNon-inhibitor0.7895
CYP450 2C9 InhibitorNon-inhibitor0.9143
CYP450 2D6 InhibitorNon-inhibitor0.9445
CYP450 2C19 InhibitorNon-inhibitor0.8450
CYP450 3A4 InhibitorNon-inhibitor0.8729
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7830
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9441
Non-inhibitor0.9341
AMES ToxicityNon AMES toxic0.8258
CarcinogensNon-carcinogens0.8834
Fish ToxicityHigh FHMT0.5426
Tetrahymena Pyriformis ToxicityLow TPT0.5542
Honey Bee ToxicityLow HBT0.7329
BiodegradationNot ready biodegradable0.9878
Acute Oral ToxicityIII0.7124
Carcinogenicity (Three-class)Non-required0.5181

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.8508LogS
Caco-2 Permeability0.9809LogPapp, cm/s
Rat Acute Toxicity1.6847LD50, mol/kg
Fish Toxicity2.1327pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0329pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link