Phorate-sulfoxide (Predicted)

Basic Info

FADB-China IDP2111
Molecular NamePhorate-sulfoxide
Basis for prediction Phorate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6905
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8163
Similarity (based on MCS)0.9286
2D StructureNo image
SMILESCCOP(=S)(OCC)SCS(=O)CC
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+0.9345
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5533
P-glycoprotein SubstrateNon-substrate0.7694
P-glycoprotein InhibitorNon-inhibitor0.6537
Non-inhibitor0.9801
Renal Organic Cation TransporterNon-inhibitor0.9148
Distribution
Subcellular localizationMitochondria0.4775
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8152
CYP450 2D6 SubstrateNon-substrate0.8398
CYP450 3A4 SubstrateNon-substrate0.5940
CYP450 1A2 InhibitorNon-inhibitor0.8163
CYP450 2C9 InhibitorNon-inhibitor0.7496
CYP450 2D6 InhibitorNon-inhibitor0.9041
CYP450 2C19 InhibitorNon-inhibitor0.7080
CYP450 3A4 InhibitorNon-inhibitor0.8985
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8455
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8261
Non-inhibitor0.8831
AMES ToxicityNon AMES toxic0.6593
CarcinogensCarcinogens 0.7590
Fish ToxicityHigh FHMT0.6899
Tetrahymena Pyriformis ToxicityLow TPT0.5074
Honey Bee ToxicityHigh HBT0.9205
BiodegradationNot ready biodegradable0.6889
Acute Oral ToxicityI0.9218
Carcinogenicity (Three-class)Non-required0.6467

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9540LogS
Caco-2 Permeability0.8264LogPapp, cm/s
Rat Acute Toxicity5.1714LD50, mol/kg
Fish Toxicity2.4859pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7187pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link