Phorate-oxon (Predicted)

Basic Info

FADB-China IDP2110
Molecular NamePhorate-oxon
Basis for prediction Phorate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7073
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.5362
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCCOP(=O)(OCC)SCSCC
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+0.9382
Human Intestinal AbsorptionHIA+0.9967
Caco-2 PermeabilityCaco2-0.5350
P-glycoprotein SubstrateNon-substrate0.7318
P-glycoprotein InhibitorNon-inhibitor0.6920
Non-inhibitor0.9325
Renal Organic Cation TransporterNon-inhibitor0.9182
Distribution
Subcellular localizationMitochondria0.5562
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8430
CYP450 2D6 SubstrateNon-substrate0.8265
CYP450 3A4 SubstrateNon-substrate0.6236
CYP450 1A2 InhibitorNon-inhibitor0.8306
CYP450 2C9 InhibitorNon-inhibitor0.7519
CYP450 2D6 InhibitorNon-inhibitor0.9142
CYP450 2C19 InhibitorNon-inhibitor0.7666
CYP450 3A4 InhibitorNon-inhibitor0.8935
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8340
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8225
Non-inhibitor0.9056
AMES ToxicityNon AMES toxic0.8655
CarcinogensCarcinogens 0.7795
Fish ToxicityHigh FHMT0.8362
Tetrahymena Pyriformis ToxicityHigh TPT0.5392
Honey Bee ToxicityHigh HBT0.9434
BiodegradationNot ready biodegradable0.6095
Acute Oral ToxicityI0.9892
Carcinogenicity (Three-class)Non-required0.6185

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1746LogS
Caco-2 Permeability0.7990LogPapp, cm/s
Rat Acute Toxicity5.9590LD50, mol/kg
Fish Toxicity2.1920pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3795pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link