Benzenesulfonamide, 4-hydrazinyl-, hydrochloride (1:1) (Predicted)

Basic Info

FADB-China IDP1893
Molecular NameBenzenesulfonamide, 4-hydrazinyl-, hydrochloride (1:1)
Basis for prediction Sulfanilamide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7042
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8595
Similarity (based on MCS)0.8462
2D StructureNo image
SMILESCl.NNc1ccc(S(N)(=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+0.9657
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5374
P-glycoprotein SubstrateNon-substrate0.9408
P-glycoprotein InhibitorNon-inhibitor0.9673
Non-inhibitor0.9627
Renal Organic Cation TransporterNon-inhibitor0.9154
Distribution
Subcellular localizationMitochondria0.4810
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7828
CYP450 2D6 SubstrateNon-substrate0.8777
CYP450 3A4 SubstrateNon-substrate0.7069
CYP450 1A2 InhibitorNon-inhibitor0.6591
CYP450 2C9 InhibitorNon-inhibitor0.8298
CYP450 2D6 InhibitorNon-inhibitor0.8242
CYP450 2C19 InhibitorNon-inhibitor0.8072
CYP450 3A4 InhibitorNon-inhibitor0.6320
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8055
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9337
Non-inhibitor0.9525
AMES ToxicityNon AMES toxic0.7260
CarcinogensNon-carcinogens0.7366
Fish ToxicityHigh FHMT0.7498
Tetrahymena Pyriformis ToxicityHigh TPT0.8677
Honey Bee ToxicityLow HBT0.6993
BiodegradationNot ready biodegradable0.9914
Acute Oral ToxicityIII0.6473
Carcinogenicity (Three-class)Non-required0.5185

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0013LogS
Caco-2 Permeability1.0544LogPapp, cm/s
Rat Acute Toxicity2.0251LD50, mol/kg
Fish Toxicity1.7386pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1971pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link