Etilefrine (Predicted)

Basic Info

FADB-China IDP1568
Molecular NameEtilefrine
Basis for prediction Isoproterenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4565
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8427
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESCCNCC(O)c1cccc(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-0.9467
Human Intestinal AbsorptionHIA+0.9947
Caco-2 PermeabilityCaco2-0.5846
P-glycoprotein SubstrateSubstrate0.6993
P-glycoprotein InhibitorNon-inhibitor0.9565
Non-inhibitor0.9580
Renal Organic Cation TransporterNon-inhibitor0.8341
Distribution
Subcellular localizationLysosome0.6183
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7626
CYP450 2D6 SubstrateNon-substrate0.6790
CYP450 3A4 SubstrateNon-substrate0.7441
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9270
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8721
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8696
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.5087
Non-inhibitor0.7448
AMES ToxicityNon AMES toxic0.9370
CarcinogensNon-carcinogens0.8076
Fish ToxicityHigh FHMT0.5682
Tetrahymena Pyriformis ToxicityLow TPT0.7483
Honey Bee ToxicityLow HBT0.5070
BiodegradationNot ready biodegradable0.5244
Acute Oral ToxicityII0.7501
Carcinogenicity (Three-class)Non-required0.7046

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0870LogS
Caco-2 Permeability0.6585LogPapp, cm/s
Rat Acute Toxicity3.1696LD50, mol/kg
Fish Toxicity2.1165pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9933pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link