Formetorex (Predicted)

Basic Info

FADB-China IDP2624
Molecular NameFormetorex
Basis for prediction Methamphetamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7692
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8846
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCC(Cc1ccccc1)NC=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+0.9936
Human Intestinal AbsorptionHIA+0.9971
Caco-2 PermeabilityCaco2+0.8852
P-glycoprotein SubstrateNon-substrate0.7524
P-glycoprotein InhibitorNon-inhibitor0.9436
Non-inhibitor0.9764
Renal Organic Cation TransporterNon-inhibitor0.8582
Distribution
Subcellular localizationLysosome0.5722
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7390
CYP450 2D6 SubstrateSubstrate0.5415
CYP450 3A4 SubstrateNon-substrate0.6993
CYP450 1A2 InhibitorNon-inhibitor0.6531
CYP450 2C9 InhibitorNon-inhibitor0.8429
CYP450 2D6 InhibitorNon-inhibitor0.8605
CYP450 2C19 InhibitorNon-inhibitor0.7263
CYP450 3A4 InhibitorNon-inhibitor0.9534
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8236
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9595
Non-inhibitor0.9664
AMES ToxicityNon AMES toxic0.9687
CarcinogensNon-carcinogens0.7604
Fish ToxicityHigh FHMT0.6121
Tetrahymena Pyriformis ToxicityHigh TPT0.9462
Honey Bee ToxicityLow HBT0.6589
BiodegradationNot ready biodegradable0.7689
Acute Oral ToxicityIII0.5740
Carcinogenicity (Three-class)Non-required0.7475

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.2797LogS
Caco-2 Permeability1.8271LogPapp, cm/s
Rat Acute Toxicity2.3151LD50, mol/kg
Fish Toxicity1.5643pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0236pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link