Terbufos (Predicted)

Basic Info

FADB-China IDP2109
Molecular NameTerbufos
Basis for prediction Phorate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7209
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9249
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESCCOP(=S)(OCC)SCSC(C)(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+0.9532
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5260
P-glycoprotein SubstrateNon-substrate0.7887
P-glycoprotein InhibitorNon-inhibitor0.6531
Non-inhibitor0.9206
Renal Organic Cation TransporterNon-inhibitor0.9205
Distribution
Subcellular localizationMitochondria0.5617
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8220
CYP450 2D6 SubstrateNon-substrate0.8344
CYP450 3A4 SubstrateNon-substrate0.5894
CYP450 1A2 InhibitorNon-inhibitor0.7956
CYP450 2C9 InhibitorNon-inhibitor0.7330
CYP450 2D6 InhibitorNon-inhibitor0.9025
CYP450 2C19 InhibitorNon-inhibitor0.7412
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7246
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8881
Non-inhibitor0.9003
AMES ToxicityNon AMES toxic0.9459
CarcinogensCarcinogens 0.7708
Fish ToxicityHigh FHMT0.9172
Tetrahymena Pyriformis ToxicityHigh TPT0.8264
Honey Bee ToxicityHigh HBT0.9484
BiodegradationNot ready biodegradable0.9665
Acute Oral ToxicityI0.7824
Carcinogenicity (Three-class)Non-required0.6169

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.6977LogS
Caco-2 Permeability1.1032LogPapp, cm/s
Rat Acute Toxicity5.1746LD50, mol/kg
Fish Toxicity2.0412pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4223pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link