Isofenphos-Methyl (Predicted)

Basic Info

FADB-China IDP2124
Molecular NameIsofenphos-Methyl
Basis for prediction Isocarbophos
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7840
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8879
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
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+0.8102
Human Intestinal AbsorptionHIA+0.9760
Caco-2 PermeabilityCaco2-0.5159
P-glycoprotein SubstrateNon-substrate0.8788
P-glycoprotein InhibitorNon-inhibitor0.7169
Non-inhibitor0.9964
Renal Organic Cation TransporterNon-inhibitor0.9419
Distribution
Subcellular localizationMitochondria0.7157
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7906
CYP450 2D6 SubstrateNon-substrate0.7611
CYP450 3A4 SubstrateSubstrate0.5331
CYP450 1A2 InhibitorInhibitor0.5891
CYP450 2C9 InhibitorNon-inhibitor0.5744
CYP450 2D6 InhibitorNon-inhibitor0.9228
CYP450 2C19 InhibitorInhibitor0.5870
CYP450 3A4 InhibitorNon-inhibitor0.5592
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6460
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9492
Non-inhibitor0.9152
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.6817
Fish ToxicityHigh FHMT0.9892
Tetrahymena Pyriformis ToxicityHigh TPT0.9025
Honey Bee ToxicityHigh HBT0.9045
BiodegradationNot ready biodegradable0.8688
Acute Oral ToxicityII0.6955
Carcinogenicity (Three-class)Non-required0.6786

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8942LogS
Caco-2 Permeability0.7608LogPapp, cm/s
Rat Acute Toxicity3.9089LD50, mol/kg
Fish Toxicity0.9299pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2904pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link