Ethametsulfuron methyl metabolite (IN-00581) (Predicted)

Basic Info

FADB-China IDP1967
Molecular NameEthametsulfuron methyl metabolite (IN-00581)
Basis for prediction Saccharinnatrium
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6190
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESO=C1NS(=O)(=O)c2ccccc21
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+0.9780
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.6330
P-glycoprotein SubstrateNon-substrate0.8446
P-glycoprotein InhibitorNon-inhibitor0.9577
Non-inhibitor0.9798
Renal Organic Cation TransporterNon-inhibitor0.9144
Distribution
Subcellular localizationMitochondria0.5223
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6695
CYP450 2D6 SubstrateNon-substrate0.8346
CYP450 3A4 SubstrateNon-substrate0.6939
CYP450 1A2 InhibitorNon-inhibitor0.8000
CYP450 2C9 InhibitorNon-inhibitor0.8651
CYP450 2D6 InhibitorNon-inhibitor0.9222
CYP450 2C19 InhibitorNon-inhibitor0.8862
CYP450 3A4 InhibitorNon-inhibitor0.9787
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9109
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9884
Non-inhibitor0.9719
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8438
Fish ToxicityLow FHMT0.6304
Tetrahymena Pyriformis ToxicityHigh TPT0.7254
Honey Bee ToxicityLow HBT0.6050
BiodegradationNot ready biodegradable0.7463
Acute Oral ToxicityIII0.7130
Carcinogenicity (Three-class)Non-required0.6951

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.7022LogS
Caco-2 Permeability0.8203LogPapp, cm/s
Rat Acute Toxicity2.1289LD50, mol/kg
Fish Toxicity4.1375pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2857pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link