Cathine (Predicted)

Basic Info

FADB-China IDP2560
Molecular NameCathine
Basis for prediction Amphetamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5882
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7372
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+0.5843
Human Intestinal AbsorptionHIA+0.9871
Caco-2 PermeabilityCaco2+0.7568
P-glycoprotein SubstrateNon-substrate0.7276
P-glycoprotein InhibitorNon-inhibitor0.9849
Non-inhibitor0.9917
Renal Organic Cation TransporterNon-inhibitor0.9113
Distribution
Subcellular localizationLysosome0.7779
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8077
CYP450 2D6 SubstrateNon-substrate0.8418
CYP450 3A4 SubstrateNon-substrate0.8063
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.9261
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9096
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9446
Non-inhibitor0.9370
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.6929
Fish ToxicityLow FHMT0.6482
Tetrahymena Pyriformis ToxicityHigh TPT0.7733
Honey Bee ToxicityLow HBT0.5715
BiodegradationNot ready biodegradable0.6917
Acute Oral ToxicityIII0.8360
Carcinogenicity (Three-class)Non-required0.6955

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.3260LogS
Caco-2 Permeability0.8547LogPapp, cm/s
Rat Acute Toxicity2.0244LD50, mol/kg
Fish Toxicity3.0332pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3589pIGC50, ug/L

References

TitleData Sources
Source DrugBank, , DEA Chemicals
PubChem LinkURL Link