Ethcathinone (EC) (Predicted)

Basic Info

FADB-China IDP2479
Molecular NameEthcathinone (EC)
Basis for prediction Amfepramone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6667
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8851
Similarity (based on MCS)0.8125
2D StructureNo image
SMILESCCNC(C)C(=O)c1ccccc1.Cl
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+0.9281
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7973
P-glycoprotein SubstrateNon-substrate0.6216
P-glycoprotein InhibitorNon-inhibitor0.9068
Non-inhibitor0.8335
Renal Organic Cation TransporterNon-inhibitor0.7792
Distribution
Subcellular localizationLysosome0.5261
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7842
CYP450 2D6 SubstrateNon-substrate0.6785
CYP450 3A4 SubstrateNon-substrate0.6875
CYP450 1A2 InhibitorInhibitor0.8547
CYP450 2C9 InhibitorNon-inhibitor0.8672
CYP450 2D6 InhibitorNon-inhibitor0.5116
CYP450 2C19 InhibitorInhibitor0.5444
CYP450 3A4 InhibitorNon-inhibitor0.8769
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6181
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9254
Non-inhibitor0.8416
AMES ToxicityNon AMES toxic0.7072
CarcinogensCarcinogens 0.5571
Fish ToxicityHigh FHMT0.6400
Tetrahymena Pyriformis ToxicityHigh TPT0.9914
Honey Bee ToxicityLow HBT0.5922
BiodegradationNot ready biodegradable0.8768
Acute Oral ToxicityII0.4840
Carcinogenicity (Three-class)Non-required0.7685

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2596LogS
Caco-2 Permeability1.6811LogPapp, cm/s
Rat Acute Toxicity2.6855LD50, mol/kg
Fish Toxicity1.6318pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5143pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link