Gepefrine (Predicted)

Basic Info

FADB-China IDP2572
Molecular NameGepefrine
Basis for prediction Amphetamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5797
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7014
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC(N)Cc1cccc(O)c1
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+0.7238
Human Intestinal AbsorptionHIA+0.9909
Caco-2 PermeabilityCaco2+0.5973
P-glycoprotein SubstrateNon-substrate0.5995
P-glycoprotein InhibitorNon-inhibitor0.9873
Non-inhibitor0.9780
Renal Organic Cation TransporterNon-inhibitor0.8117
Distribution
Subcellular localizationLysosome0.4640
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7576
CYP450 2D6 SubstrateSubstrate0.6680
CYP450 3A4 SubstrateNon-substrate0.6885
CYP450 1A2 InhibitorNon-inhibitor0.8197
CYP450 2C9 InhibitorNon-inhibitor0.8768
CYP450 2D6 InhibitorNon-inhibitor0.6530
CYP450 2C19 InhibitorNon-inhibitor0.7186
CYP450 3A4 InhibitorNon-inhibitor0.8335
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7702
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8963
Non-inhibitor0.8964
AMES ToxicityNon AMES toxic0.7275
CarcinogensNon-carcinogens0.7634
Fish ToxicityHigh FHMT0.6706
Tetrahymena Pyriformis ToxicityLow TPT0.5834
Honey Bee ToxicityLow HBT0.5000
BiodegradationNot ready biodegradable0.9006
Acute Oral ToxicityII0.4955
Carcinogenicity (Three-class)Non-required0.6884

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0370LogS
Caco-2 Permeability0.7827LogPapp, cm/s
Rat Acute Toxicity2.8096LD50, mol/kg
Fish Toxicity2.0817pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0991pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link