Ephedrine sulphate (Predicted)

Basic Info

FADB-China IDP0129
Molecular NameEphedrine sulphate
Basis for prediction Ephedrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8864
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9585
Similarity (based on MCS)0.7059
2D StructureNo image
SMILESCNC(C)C(O)c1ccccc1.O=S(=O)(O)O
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+0.7327
Human Intestinal AbsorptionHIA+0.7436
Caco-2 PermeabilityCaco2-0.6105
P-glycoprotein SubstrateNon-substrate0.7932
P-glycoprotein InhibitorNon-inhibitor0.9156
Non-inhibitor0.9952
Renal Organic Cation TransporterNon-inhibitor0.9403
Distribution
Subcellular localizationMitochondria0.4895
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7953
CYP450 2D6 SubstrateNon-substrate0.8073
CYP450 3A4 SubstrateNon-substrate0.6508
CYP450 1A2 InhibitorNon-inhibitor0.7183
CYP450 2C9 InhibitorNon-inhibitor0.8621
CYP450 2D6 InhibitorNon-inhibitor0.9133
CYP450 2C19 InhibitorNon-inhibitor0.8371
CYP450 3A4 InhibitorNon-inhibitor0.9755
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9613
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8422
Non-inhibitor0.8555
AMES ToxicityNon AMES toxic0.7554
CarcinogensCarcinogens 0.7322
Fish ToxicityHigh FHMT0.7558
Tetrahymena Pyriformis ToxicityLow TPT0.5528
Honey Bee ToxicityHigh HBT0.5351
BiodegradationNot ready biodegradable0.8008
Acute Oral ToxicityIII0.5986
Carcinogenicity (Three-class)Non-required0.6868

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.1324LogS
Caco-2 Permeability-0.1414LogPapp, cm/s
Rat Acute Toxicity2.0303LD50, mol/kg
Fish Toxicity1.9501pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4970pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China, OpenFoodTox
PubChem LinkURL Link