Sulfamonomethoxine (Predicted)

Basic Info

FADB-China IDP2145
Molecular NameSulfamonomethoxine
Basis for prediction Sulfadimoxine
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
SMILESCOc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1
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+0.9027
Human Intestinal AbsorptionHIA+0.9866
Caco-2 PermeabilityCaco2+0.5465
P-glycoprotein SubstrateNon-substrate0.8436
P-glycoprotein InhibitorNon-inhibitor0.8865
Non-inhibitor0.9646
Renal Organic Cation TransporterNon-inhibitor0.8883
Distribution
Subcellular localizationMitochondria0.5512
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6512
CYP450 2D6 SubstrateNon-substrate0.8995
CYP450 3A4 SubstrateNon-substrate0.7052
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6289
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9812
Non-inhibitor0.8329
AMES ToxicityNon AMES toxic0.7762
CarcinogensNon-carcinogens0.8819
Fish ToxicityLow FHMT0.7212
Tetrahymena Pyriformis ToxicityLow TPT0.5564
Honey Bee ToxicityLow HBT0.7890
BiodegradationNot ready biodegradable0.9947
Acute Oral ToxicityIV0.6259
Carcinogenicity (Three-class)Non-required0.5231

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7165LogS
Caco-2 Permeability0.9850LogPapp, cm/s
Rat Acute Toxicity1.4789LD50, mol/kg
Fish Toxicity2.0355pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2599pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link