Sulfadoxine (Predicted)

Basic Info

FADB-China IDP2144
Molecular NameSulfadoxine
Basis for prediction Sulfamonomethoxine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6815
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7797
Similarity (based on MCS)0.9048
2D StructureNo image
SMILESCOc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
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-0.5345
Human Intestinal AbsorptionHIA+0.9602
Caco-2 PermeabilityCaco2-0.5900
P-glycoprotein SubstrateNon-substrate0.8126
P-glycoprotein InhibitorNon-inhibitor0.8320
Non-inhibitor0.8892
Renal Organic Cation TransporterNon-inhibitor0.9164
Distribution
Subcellular localizationMitochondria0.4890
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6930
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateNon-substrate0.6464
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8703
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6052
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9907
Non-inhibitor0.7221
AMES ToxicityNon AMES toxic0.6456
CarcinogensNon-carcinogens0.8265
Fish ToxicityLow FHMT0.8230
Tetrahymena Pyriformis ToxicityLow TPT0.6400
Honey Bee ToxicityLow HBT0.8331
BiodegradationNot ready biodegradable0.9960
Acute Oral ToxicityIII0.5764
Carcinogenicity (Three-class)Non-required0.5473

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8846LogS
Caco-2 Permeability0.7364LogPapp, cm/s
Rat Acute Toxicity1.8756LD50, mol/kg
Fish Toxicity1.7442pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2564pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link