N4-Acetylsulfadiazin (Predicted)

Basic Info

FADB-China IDP2138
Molecular NameN4-Acetylsulfadiazin
Basis for prediction Sulfadiazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7840
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8362
Similarity (based on MCS)0.8500
2D StructureNo image
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)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+0.9266
Human Intestinal AbsorptionHIA+0.9854
Caco-2 PermeabilityCaco2+0.5280
P-glycoprotein SubstrateNon-substrate0.8462
P-glycoprotein InhibitorNon-inhibitor0.8412
Non-inhibitor0.8814
Renal Organic Cation TransporterNon-inhibitor0.8835
Distribution
Subcellular localizationMitochondria0.7684
Metabolism
CYP450 2C9 SubstrateNon-substrate0.5958
CYP450 2D6 SubstrateNon-substrate0.9080
CYP450 3A4 SubstrateNon-substrate0.7545
CYP450 1A2 InhibitorNon-inhibitor0.9327
CYP450 2C9 InhibitorNon-inhibitor0.6109
CYP450 2D6 InhibitorNon-inhibitor0.9245
CYP450 2C19 InhibitorNon-inhibitor0.7550
CYP450 3A4 InhibitorNon-inhibitor0.7857
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5101
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9843
Non-inhibitor0.9049
AMES ToxicityNon AMES toxic0.9317
CarcinogensNon-carcinogens0.8912
Fish ToxicityLow FHMT0.6806
Tetrahymena Pyriformis ToxicityLow TPT0.5501
Honey Bee ToxicityLow HBT0.8839
BiodegradationNot ready biodegradable0.9914
Acute Oral ToxicityIII0.6914
Carcinogenicity (Three-class)Non-required0.5264

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0364LogS
Caco-2 Permeability1.1746LogPapp, cm/s
Rat Acute Toxicity1.7939LD50, mol/kg
Fish Toxicity2.2384pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3071pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link