Sulfadimethoxine (Predicted)

Basic Info

FADB-China IDP2142
Molecular NameSulfadimethoxine
Basis for prediction Sulfamonomethoxine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7259
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8512
Similarity (based on MCS)0.9048
2D StructureNo image
SMILESCOc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
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+0.8357
Human Intestinal AbsorptionHIA+0.9555
Caco-2 PermeabilityCaco2-0.5449
P-glycoprotein SubstrateNon-substrate0.8399
P-glycoprotein InhibitorNon-inhibitor0.9040
Non-inhibitor0.9792
Renal Organic Cation TransporterNon-inhibitor0.9154
Distribution
Subcellular localizationMitochondria0.5045
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6674
CYP450 2D6 SubstrateNon-substrate0.9053
CYP450 3A4 SubstrateNon-substrate0.7198
CYP450 1A2 InhibitorNon-inhibitor0.9206
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9413
CYP450 2C19 InhibitorNon-inhibitor0.9257
CYP450 3A4 InhibitorNon-inhibitor0.8601
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7920
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9822
Non-inhibitor0.8789
AMES ToxicityNon AMES toxic0.7600
CarcinogensNon-carcinogens0.8237
Fish ToxicityLow FHMT0.7084
Tetrahymena Pyriformis ToxicityHigh TPT0.6083
Honey Bee ToxicityLow HBT0.8041
BiodegradationNot ready biodegradable0.9970
Acute Oral ToxicityIII0.5231
Carcinogenicity (Three-class)Non-required0.5438

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8975LogS
Caco-2 Permeability0.7647LogPapp, cm/s
Rat Acute Toxicity1.7027LD50, mol/kg
Fish Toxicity1.8771pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3126pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link