Ephedrine hydrochloride (Predicted)

Basic Info

FADB-China IDP0130
Molecular NameEphedrine hydrochloride
Basis for prediction Ephedrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9750
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESCNC(C)C(O)c1ccccc1.Cl
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+0.7218
Human Intestinal AbsorptionHIA+0.9892
Caco-2 PermeabilityCaco2+0.8588
P-glycoprotein SubstrateNon-substrate0.7601
P-glycoprotein InhibitorNon-inhibitor0.9849
Non-inhibitor0.9822
Renal Organic Cation TransporterNon-inhibitor0.8986
Distribution
Subcellular localizationLysosome0.5164
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7573
CYP450 2D6 SubstrateNon-substrate0.8085
CYP450 3A4 SubstrateNon-substrate0.6562
CYP450 1A2 InhibitorInhibitor0.6111
CYP450 2C9 InhibitorNon-inhibitor0.7209
CYP450 2D6 InhibitorInhibitor0.5692
CYP450 2C19 InhibitorInhibitor0.6347
CYP450 3A4 InhibitorNon-inhibitor0.8730
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8955
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9294
Non-inhibitor0.9162
AMES ToxicityNon AMES toxic0.7915
CarcinogensNon-carcinogens0.6395
Fish ToxicityHigh FHMT0.5000
Tetrahymena Pyriformis ToxicityHigh TPT0.9620
Honey Bee ToxicityLow HBT0.5303
BiodegradationNot ready biodegradable0.9303
Acute Oral ToxicityIII0.8678
Carcinogenicity (Three-class)Non-required0.7466

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1201LogS
Caco-2 Permeability1.2046LogPapp, cm/s
Rat Acute Toxicity2.5853LD50, mol/kg
Fish Toxicity2.1391pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0313pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link