N4-Acetyl-Sulfathiazol (Predicted)

Basic Info

FADB-China IDP2146
Molecular NameN4-Acetyl-Sulfathiazol
Basis for prediction Sulfathiazole
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7692
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8763
Similarity (based on MCS)0.8421
2D StructureNo image
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)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+0.9398
Human Intestinal AbsorptionHIA+0.8899
Caco-2 PermeabilityCaco2-0.6890
P-glycoprotein SubstrateNon-substrate0.8718
P-glycoprotein InhibitorNon-inhibitor0.9152
Non-inhibitor0.8588
Renal Organic Cation TransporterNon-inhibitor0.9202
Distribution
Subcellular localizationMitochondria0.6861
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6264
CYP450 2D6 SubstrateNon-substrate0.9017
CYP450 3A4 SubstrateNon-substrate0.7849
CYP450 1A2 InhibitorNon-inhibitor0.8798
CYP450 2C9 InhibitorNon-inhibitor0.5464
CYP450 2D6 InhibitorNon-inhibitor0.9442
CYP450 2C19 InhibitorNon-inhibitor0.5096
CYP450 3A4 InhibitorNon-inhibitor0.5783
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6347
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9853
Non-inhibitor0.9352
AMES ToxicityNon AMES toxic0.9271
CarcinogensNon-carcinogens0.8463
Fish ToxicityHigh FHMT0.5155
Tetrahymena Pyriformis ToxicityHigh TPT0.6192
Honey Bee ToxicityLow HBT0.8448
BiodegradationNot ready biodegradable0.9298
Acute Oral ToxicityIII0.6414
Carcinogenicity (Three-class)Non-required0.5499

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6214LogS
Caco-2 Permeability0.6443LogPapp, cm/s
Rat Acute Toxicity1.8234LD50, mol/kg
Fish Toxicity2.4516pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2722pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link