Sulfaethoxypyridazine (Predicted)

Basic Info

FADB-China IDP0093
Molecular NameSulfaethoxypyridazine
Basis for prediction Sulfamethoxypyridazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8769
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9602
Similarity (based on MCS)0.9500
2D StructureNo image
SMILESCCOc1ccc(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+0.8580
Human Intestinal AbsorptionHIA+0.9954
Caco-2 PermeabilityCaco2-0.5382
P-glycoprotein SubstrateNon-substrate0.7247
P-glycoprotein InhibitorNon-inhibitor0.8354
Non-inhibitor0.9774
Renal Organic Cation TransporterNon-inhibitor0.8936
Distribution
Subcellular localizationMitochondria0.5584
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7236
CYP450 2D6 SubstrateNon-substrate0.8641
CYP450 3A4 SubstrateNon-substrate0.6917
CYP450 1A2 InhibitorNon-inhibitor0.7801
CYP450 2C9 InhibitorNon-inhibitor0.6903
CYP450 2D6 InhibitorNon-inhibitor0.8922
CYP450 2C19 InhibitorNon-inhibitor0.6608
CYP450 3A4 InhibitorNon-inhibitor0.7197
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6947
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9592
Non-inhibitor0.8488
AMES ToxicityNon AMES toxic0.7122
CarcinogensNon-carcinogens0.7435
Fish ToxicityLow FHMT0.5611
Tetrahymena Pyriformis ToxicityHigh TPT0.5612
Honey Bee ToxicityLow HBT0.7482
BiodegradationNot ready biodegradable0.9953
Acute Oral ToxicityIII0.7177
Carcinogenicity (Three-class)Non-required0.5413

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5329LogS
Caco-2 Permeability0.8798LogPapp, cm/s
Rat Acute Toxicity2.1434LD50, mol/kg
Fish Toxicity1.8390pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2519pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link