Fenamiphos sulfoxide (Predicted)

Basic Info

FADB-China IDP2127
Molecular NameFenamiphos sulfoxide
Basis for prediction Fenamiphos
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7869
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9163
Similarity (based on MCS)0.9500
2D StructureNo image
SMILESCCOP(=O)(NC(C)C)Oc1ccc(S(C)=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+0.8630
Human Intestinal AbsorptionHIA+0.9922
Caco-2 PermeabilityCaco2-0.5576
P-glycoprotein SubstrateNon-substrate0.8540
P-glycoprotein InhibitorNon-inhibitor0.5930
Non-inhibitor0.9417
Renal Organic Cation TransporterNon-inhibitor0.8958
Distribution
Subcellular localizationMitochondria0.5555
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8139
CYP450 2D6 SubstrateNon-substrate0.7469
CYP450 3A4 SubstrateSubstrate0.5536
CYP450 1A2 InhibitorInhibitor0.5676
CYP450 2C9 InhibitorInhibitor0.5596
CYP450 2D6 InhibitorNon-inhibitor0.8912
CYP450 2C19 InhibitorInhibitor0.6400
CYP450 3A4 InhibitorNon-inhibitor0.5512
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5295
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8990
Non-inhibitor0.8220
AMES ToxicityNon AMES toxic0.7522
CarcinogensNon-carcinogens0.5416
Fish ToxicityHigh FHMT0.9331
Tetrahymena Pyriformis ToxicityHigh TPT0.5519
Honey Bee ToxicityHigh HBT0.8541
BiodegradationNot ready biodegradable0.8947
Acute Oral ToxicityI0.6268
Carcinogenicity (Three-class)Non-required0.6220

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0341LogS
Caco-2 Permeability0.6522LogPapp, cm/s
Rat Acute Toxicity3.9618LD50, mol/kg
Fish Toxicity1.4875pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1152pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link