Formothion (Predicted)

Basic Info

FADB-China IDP2130
Molecular NameFormothion
Basis for prediction Dimethoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6579
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8283
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCOP(=S)(OC)SCC(=O)N(C)C=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+0.9898
Human Intestinal AbsorptionHIA+0.8728
Caco-2 PermeabilityCaco2-0.5332
P-glycoprotein SubstrateNon-substrate0.8690
P-glycoprotein InhibitorNon-inhibitor0.7993
Non-inhibitor0.9721
Renal Organic Cation TransporterNon-inhibitor0.9138
Distribution
Subcellular localizationMitochondria0.6596
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7494
CYP450 2D6 SubstrateNon-substrate0.8281
CYP450 3A4 SubstrateSubstrate0.5208
CYP450 1A2 InhibitorNon-inhibitor0.8031
CYP450 2C9 InhibitorNon-inhibitor0.7654
CYP450 2D6 InhibitorNon-inhibitor0.9215
CYP450 2C19 InhibitorNon-inhibitor0.7004
CYP450 3A4 InhibitorNon-inhibitor0.6190
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9066
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9888
Non-inhibitor0.9415
AMES ToxicityNon AMES toxic0.9133
CarcinogensCarcinogens 0.5421
Fish ToxicityLow FHMT0.6985
Tetrahymena Pyriformis ToxicityHigh TPT0.5146
Honey Bee ToxicityHigh HBT0.8764
BiodegradationNot ready biodegradable0.7651
Acute Oral ToxicityII0.7694
Carcinogenicity (Three-class)Non-required0.7024

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9376LogS
Caco-2 Permeability0.6154LogPapp, cm/s
Rat Acute Toxicity3.0430LD50, mol/kg
Fish Toxicity1.4746pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2720pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link