Etafedrine (Predicted)

Basic Info

FADB-China IDP2606
Molecular NameEtafedrine
Basis for prediction Ephedrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6905
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7872
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCCN(C)C(C)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+0.9553
Human Intestinal AbsorptionHIA+0.9934
Caco-2 PermeabilityCaco2+0.8179
P-glycoprotein SubstrateNon-substrate0.5482
P-glycoprotein InhibitorNon-inhibitor0.9395
Non-inhibitor0.8490
Renal Organic Cation TransporterNon-inhibitor0.7026
Distribution
Subcellular localizationMitochondria0.4805
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7519
CYP450 2D6 SubstrateNon-substrate0.5979
CYP450 3A4 SubstrateNon-substrate0.5545
CYP450 1A2 InhibitorNon-inhibitor0.5588
CYP450 2C9 InhibitorNon-inhibitor0.9386
CYP450 2D6 InhibitorInhibitor0.5731
CYP450 2C19 InhibitorNon-inhibitor0.9087
CYP450 3A4 InhibitorNon-inhibitor0.9277
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8668
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8875
Non-inhibitor0.7574
AMES ToxicityNon AMES toxic0.7960
CarcinogensNon-carcinogens0.5676
Fish ToxicityLow FHMT0.5152
Tetrahymena Pyriformis ToxicityHigh TPT0.5835
Honey Bee ToxicityLow HBT0.5320
BiodegradationNot ready biodegradable0.9489
Acute Oral ToxicityII0.6658
Carcinogenicity (Three-class)Non-required0.6741

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.5282LogS
Caco-2 Permeability1.5943LogPapp, cm/s
Rat Acute Toxicity2.7976LD50, mol/kg
Fish Toxicity1.7938pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1074pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link