N4-Acetyl-Sulfadimethoxin (Predicted)

Basic Info

FADB-China IDP2150
Molecular NameN4-Acetyl-Sulfadimethoxin
Basis for prediction Sulfadimethoxypyrimidine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8188
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8865
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCOc1cc(OC)nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)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+0.7349
Human Intestinal AbsorptionHIA+0.9502
Caco-2 PermeabilityCaco2-0.5792
P-glycoprotein SubstrateNon-substrate0.8146
P-glycoprotein InhibitorNon-inhibitor0.7934
Non-inhibitor0.8586
Renal Organic Cation TransporterNon-inhibitor0.8943
Distribution
Subcellular localizationMitochondria0.6673
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6458
CYP450 2D6 SubstrateNon-substrate0.8985
CYP450 3A4 SubstrateNon-substrate0.6669
CYP450 1A2 InhibitorNon-inhibitor0.8781
CYP450 2C9 InhibitorNon-inhibitor0.7061
CYP450 2D6 InhibitorNon-inhibitor0.9216
CYP450 2C19 InhibitorNon-inhibitor0.7082
CYP450 3A4 InhibitorNon-inhibitor0.5332
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5242
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9828
Non-inhibitor0.8383
AMES ToxicityNon AMES toxic0.7872
CarcinogensNon-carcinogens0.8019
Fish ToxicityHigh FHMT0.7917
Tetrahymena Pyriformis ToxicityHigh TPT0.7691
Honey Bee ToxicityLow HBT0.7891
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6357
Carcinogenicity (Three-class)Non-required0.5336

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1856LogS
Caco-2 Permeability0.8757LogPapp, cm/s
Rat Acute Toxicity1.7592LD50, mol/kg
Fish Toxicity1.8476pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4135pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link