Cathinone (Predicted)

Basic Info

FADB-China IDP2561
Molecular NameCathinone
Basis for prediction Amphetamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5882
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7113
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC(N)C(=O)c1ccccc1
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+0.9382
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8723
P-glycoprotein SubstrateNon-substrate0.8000
P-glycoprotein InhibitorNon-inhibitor0.9640
Non-inhibitor0.9809
Renal Organic Cation TransporterNon-inhibitor0.8650
Distribution
Subcellular localizationLysosome0.7280
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8029
CYP450 2D6 SubstrateNon-substrate0.9115
CYP450 3A4 SubstrateNon-substrate0.7860
CYP450 1A2 InhibitorNon-inhibitor0.7534
CYP450 2C9 InhibitorNon-inhibitor0.9731
CYP450 2D6 InhibitorNon-inhibitor0.8424
CYP450 2C19 InhibitorNon-inhibitor0.8337
CYP450 3A4 InhibitorNon-inhibitor0.9273
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8611
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9486
Non-inhibitor0.9655
AMES ToxicityNon AMES toxic0.9105
CarcinogensNon-carcinogens0.7070
Fish ToxicityLow FHMT0.7685
Tetrahymena Pyriformis ToxicityHigh TPT0.8001
Honey Bee ToxicityLow HBT0.5384
BiodegradationReady biodegradable0.5786
Acute Oral ToxicityIII0.8774
Carcinogenicity (Three-class)Non-required0.7060

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.2758LogS
Caco-2 Permeability1.6326LogPapp, cm/s
Rat Acute Toxicity2.2186LD50, mol/kg
Fish Toxicity2.6797pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2035pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link