Sulfamethoxypyridazine (Predicted)

Basic Info

FADB-China IDP2141
Molecular NameSulfamethoxypyridazine
Basis for prediction Sulfachloropyridazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8293
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7500
Similarity (based on MCS)0.8500
2D StructureNo image
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
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+0.8178
Human Intestinal AbsorptionHIA+0.9857
Caco-2 PermeabilityCaco2+0.5401
P-glycoprotein SubstrateNon-substrate0.7596
P-glycoprotein InhibitorNon-inhibitor0.8803
Non-inhibitor0.9818
Renal Organic Cation TransporterNon-inhibitor0.8979
Distribution
Subcellular localizationMitochondria0.5657
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6949
CYP450 2D6 SubstrateNon-substrate0.8866
CYP450 3A4 SubstrateNon-substrate0.7066
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9405
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7612
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9611
Non-inhibitor0.8328
AMES ToxicityNon AMES toxic0.7300
CarcinogensNon-carcinogens0.8187
Fish ToxicityLow FHMT0.6442
Tetrahymena Pyriformis ToxicityHigh TPT0.6134
Honey Bee ToxicityLow HBT0.7989
BiodegradationNot ready biodegradable0.9960
Acute Oral ToxicityIII0.8004
Carcinogenicity (Three-class)Non-required0.5426

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2173LogS
Caco-2 Permeability0.9459LogPapp, cm/s
Rat Acute Toxicity1.9787LD50, mol/kg
Fish Toxicity1.9225pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2510pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug, ToxCast & Tox21 Chemicals
PubChem LinkURL Link