Benzenesulfonamide (Predicted)

Basic Info

FADB-China IDP1895
Molecular NameBenzenesulfonamide
Basis for prediction Sulfanilamide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5714
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8030
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESNS(=O)(=O)c1ccccc1
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+0.9859
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5294
P-glycoprotein SubstrateNon-substrate0.9370
P-glycoprotein InhibitorNon-inhibitor0.9742
Non-inhibitor0.9806
Renal Organic Cation TransporterNon-inhibitor0.9101
Distribution
Subcellular localizationLysosome0.4797
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7974
CYP450 2D6 SubstrateNon-substrate0.8553
CYP450 3A4 SubstrateNon-substrate0.7440
CYP450 1A2 InhibitorNon-inhibitor0.6984
CYP450 2C9 InhibitorNon-inhibitor0.9361
CYP450 2D6 InhibitorNon-inhibitor0.9554
CYP450 2C19 InhibitorNon-inhibitor0.8126
CYP450 3A4 InhibitorNon-inhibitor0.9829
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8472
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9400
Non-inhibitor0.9618
AMES ToxicityNon AMES toxic0.9134
CarcinogensNon-carcinogens0.8525
Fish ToxicityHigh FHMT0.5376
Tetrahymena Pyriformis ToxicityLow TPT0.6537
Honey Bee ToxicityHigh HBT0.5604
BiodegradationNot ready biodegradable0.7807
Acute Oral ToxicityIII0.8163
Carcinogenicity (Three-class)Warning0.5116

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6222LogS
Caco-2 Permeability1.0373LogPapp, cm/s
Rat Acute Toxicity2.1684LD50, mol/kg
Fish Toxicity2.4297pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0410pIGC50, ug/L

References

TitleData Sources
Source OECD HPV Chemicals
PubChem LinkURL Link