Sulfachlorpyridazine (Predicted)

Basic Info

FADB-China IDP2148
Molecular NameSulfachlorpyridazine
Basis for prediction Sulfamethoxypyridazine
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
SMILESNc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)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+0.8567
Human Intestinal AbsorptionHIA+0.9889
Caco-2 PermeabilityCaco2+0.6351
P-glycoprotein SubstrateNon-substrate0.8630
P-glycoprotein InhibitorNon-inhibitor0.9045
Non-inhibitor0.9675
Renal Organic Cation TransporterNon-inhibitor0.8663
Distribution
Subcellular localizationMitochondria0.5027
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8401
CYP450 2D6 SubstrateNon-substrate0.8668
CYP450 3A4 SubstrateNon-substrate0.7233
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7786
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8743
Non-inhibitor0.8772
AMES ToxicityNon AMES toxic0.8999
CarcinogensNon-carcinogens0.8564
Fish ToxicityHigh FHMT0.5283
Tetrahymena Pyriformis ToxicityHigh TPT0.9090
Honey Bee ToxicityLow HBT0.8488
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6172
Carcinogenicity (Three-class)Non-required0.5299

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7814LogS
Caco-2 Permeability1.0859LogPapp, cm/s
Rat Acute Toxicity2.1508LD50, mol/kg
Fish Toxicity1.6752pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6295pIGC50, ug/L

References

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