Iprobenfos (Predicted)

Basic Info

FADB-China IDP2122
Molecular NameIprobenfos
Basis for prediction Kitazin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6607
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9035
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESCC(C)OP(=O)(OC(C)C)SCc1ccccc1
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+0.9639
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5491
P-glycoprotein SubstrateNon-substrate0.7793
P-glycoprotein InhibitorNon-inhibitor0.6468
Non-inhibitor0.9574
Renal Organic Cation TransporterNon-inhibitor0.8927
Distribution
Subcellular localizationMitochondria0.8506
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7652
CYP450 2D6 SubstrateNon-substrate0.8021
CYP450 3A4 SubstrateNon-substrate0.5343
CYP450 1A2 InhibitorNon-inhibitor0.7478
CYP450 2C9 InhibitorNon-inhibitor0.7112
CYP450 2D6 InhibitorNon-inhibitor0.9262
CYP450 2C19 InhibitorNon-inhibitor0.6492
CYP450 3A4 InhibitorNon-inhibitor0.6747
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5259
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8792
Non-inhibitor0.8906
AMES ToxicityNon AMES toxic0.8845
CarcinogensCarcinogens 0.6852
Fish ToxicityHigh FHMT0.8614
Tetrahymena Pyriformis ToxicityHigh TPT0.9061
Honey Bee ToxicityHigh HBT0.9568
BiodegradationNot ready biodegradable0.7401
Acute Oral ToxicityIII0.8172
Carcinogenicity (Three-class)Non-required0.6171

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.6538LogS
Caco-2 Permeability1.0773LogPapp, cm/s
Rat Acute Toxicity2.7516LD50, mol/kg
Fish Toxicity1.2025pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1213pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link