N4-Acetyl-Sulfamethazin (Predicted)

Basic Info

FADB-China IDP1148
Molecular NameN4-Acetyl-Sulfamethazin
Basis for prediction Sulfadimidine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8739
Similarity (based on MCS)0.8636
2D StructureNo image
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)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+0.9084
Human Intestinal AbsorptionHIA+0.9795
Caco-2 PermeabilityCaco2-0.5051
P-glycoprotein SubstrateNon-substrate0.8501
P-glycoprotein InhibitorNon-inhibitor0.7887
Non-inhibitor0.8022
Renal Organic Cation TransporterNon-inhibitor0.9027
Distribution
Subcellular localizationMitochondria0.7515
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6281
CYP450 2D6 SubstrateNon-substrate0.9008
CYP450 3A4 SubstrateNon-substrate0.7181
CYP450 1A2 InhibitorNon-inhibitor0.9216
CYP450 2C9 InhibitorInhibitor0.5290
CYP450 2D6 InhibitorNon-inhibitor0.9186
CYP450 2C19 InhibitorNon-inhibitor0.6289
CYP450 3A4 InhibitorNon-inhibitor0.5383
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5808
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9871
Non-inhibitor0.8813
AMES ToxicityNon AMES toxic0.9176
CarcinogensNon-carcinogens0.8525
Fish ToxicityLow FHMT0.6696
Tetrahymena Pyriformis ToxicityHigh TPT0.5083
Honey Bee ToxicityLow HBT0.8543
BiodegradationNot ready biodegradable0.9961
Acute Oral ToxicityIII0.7523
Carcinogenicity (Three-class)Non-required0.5055

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1660LogS
Caco-2 Permeability1.1949LogPapp, cm/s
Rat Acute Toxicity1.9313LD50, mol/kg
Fish Toxicity2.0740pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3225pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link