Fenoprop (Predicted)

Basic Info

FADB-China IDP2660
Molecular NameFenoprop
Basis for prediction 2,4,5-trichlorophenoxyacetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6957
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8842
Similarity (based on MCS)0.9333
2D StructureNo image
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
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+0.8966
Human Intestinal AbsorptionHIA+0.9929
Caco-2 PermeabilityCaco2+0.7753
P-glycoprotein SubstrateNon-substrate0.7069
P-glycoprotein InhibitorNon-inhibitor0.9440
Non-inhibitor0.9736
Renal Organic Cation TransporterNon-inhibitor0.9098
Distribution
Subcellular localizationMitochondria0.9380
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7431
CYP450 2D6 SubstrateNon-substrate0.9091
CYP450 3A4 SubstrateNon-substrate0.6241
CYP450 1A2 InhibitorNon-inhibitor0.7903
CYP450 2C9 InhibitorNon-inhibitor0.8533
CYP450 2D6 InhibitorNon-inhibitor0.9427
CYP450 2C19 InhibitorNon-inhibitor0.8849
CYP450 3A4 InhibitorNon-inhibitor0.9504
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8787
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9671
Non-inhibitor0.9507
AMES ToxicityNon AMES toxic0.9484
CarcinogensNon-carcinogens0.8058
Fish ToxicityHigh FHMT0.9485
Tetrahymena Pyriformis ToxicityHigh TPT0.9674
Honey Bee ToxicityHigh HBT0.7350
BiodegradationNot ready biodegradable0.8085
Acute Oral ToxicityIII0.8573
Carcinogenicity (Three-class)Non-required0.4716

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3374LogS
Caco-2 Permeability1.0579LogPapp, cm/s
Rat Acute Toxicity2.6172LD50, mol/kg
Fish Toxicity0.5871pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1358pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link