Isofenphos (Predicted)

Basic Info

FADB-China IDP2123
Molecular NameIsofenphos
Basis for prediction Isocarbophos
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7287
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8652
Similarity (based on MCS)0.8182
2D StructureNo image
SMILESCCOP(=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+0.8585
Human Intestinal AbsorptionHIA+0.9951
Caco-2 PermeabilityCaco2-0.5292
P-glycoprotein SubstrateNon-substrate0.8498
P-glycoprotein InhibitorNon-inhibitor0.5971
Non-inhibitor0.9958
Renal Organic Cation TransporterNon-inhibitor0.9368
Distribution
Subcellular localizationMitochondria0.7635
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8293
CYP450 2D6 SubstrateNon-substrate0.7634
CYP450 3A4 SubstrateSubstrate0.5153
CYP450 1A2 InhibitorInhibitor0.6100
CYP450 2C9 InhibitorNon-inhibitor0.5493
CYP450 2D6 InhibitorNon-inhibitor0.8989
CYP450 2C19 InhibitorInhibitor0.5445
CYP450 3A4 InhibitorNon-inhibitor0.6142
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5744
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9542
Non-inhibitor0.8978
AMES ToxicityNon AMES toxic0.6656
CarcinogensNon-carcinogens0.6649
Fish ToxicityHigh FHMT0.9920
Tetrahymena Pyriformis ToxicityHigh TPT0.9804
Honey Bee ToxicityHigh HBT0.8932
BiodegradationNot ready biodegradable0.8263
Acute Oral ToxicityI0.7738
Carcinogenicity (Three-class)Non-required0.6621

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2526LogS
Caco-2 Permeability0.8190LogPapp, cm/s
Rat Acute Toxicity4.1829LD50, mol/kg
Fish Toxicity1.0797pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2964pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link