Fenamiphos-sulfone (Predicted)

Basic Info

FADB-China IDP2128
Molecular NameFenamiphos-sulfone
Basis for prediction Fenamiphos
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7742
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8796
Similarity (based on MCS)0.9048
2D StructureNo image
SMILESCCOP(=O)(NC(C)C)Oc1ccc(S(C)(=O)=O)c(C)c1
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+0.8892
Human Intestinal AbsorptionHIA+0.9931
Caco-2 PermeabilityCaco2-0.5740
P-glycoprotein SubstrateNon-substrate0.8525
P-glycoprotein InhibitorNon-inhibitor0.6574
Non-inhibitor0.9226
Renal Organic Cation TransporterNon-inhibitor0.8938
Distribution
Subcellular localizationMitochondria0.5479
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7919
CYP450 2D6 SubstrateNon-substrate0.7644
CYP450 3A4 SubstrateSubstrate0.5260
CYP450 1A2 InhibitorInhibitor0.5805
CYP450 2C9 InhibitorInhibitor0.6205
CYP450 2D6 InhibitorNon-inhibitor0.8933
CYP450 2C19 InhibitorInhibitor0.6788
CYP450 3A4 InhibitorNon-inhibitor0.6824
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5334
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9022
Non-inhibitor0.8024
AMES ToxicityNon AMES toxic0.7031
CarcinogensCarcinogens 0.5160
Fish ToxicityHigh FHMT0.9150
Tetrahymena Pyriformis ToxicityLow TPT0.5974
Honey Bee ToxicityHigh HBT0.8238
BiodegradationNot ready biodegradable0.7039
Acute Oral ToxicityI0.5159
Carcinogenicity (Three-class)Non-required0.6105

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0682LogS
Caco-2 Permeability0.6628LogPapp, cm/s
Rat Acute Toxicity3.6973LD50, mol/kg
Fish Toxicity1.5378pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1904pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link