Methylephedrine (Predicted)

Basic Info

FADB-China IDP2603
Molecular NameMethylephedrine
Basis for prediction Ephedrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7250
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8981
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESCC(C(O)c1ccccc1)N(C)C
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+0.8862
Human Intestinal AbsorptionHIA+0.9901
Caco-2 PermeabilityCaco2+0.8585
P-glycoprotein SubstrateNon-substrate0.7563
P-glycoprotein InhibitorNon-inhibitor0.9376
Non-inhibitor0.9634
Renal Organic Cation TransporterNon-inhibitor0.8306
Distribution
Subcellular localizationMitochondria0.5888
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7426
CYP450 2D6 SubstrateNon-substrate0.7087
CYP450 3A4 SubstrateNon-substrate0.5427
CYP450 1A2 InhibitorNon-inhibitor0.7171
CYP450 2C9 InhibitorNon-inhibitor0.9653
CYP450 2D6 InhibitorNon-inhibitor0.7228
CYP450 2C19 InhibitorNon-inhibitor0.8849
CYP450 3A4 InhibitorNon-inhibitor0.9423
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9068
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9183
Non-inhibitor0.8657
AMES ToxicityNon AMES toxic0.7941
CarcinogensNon-carcinogens0.5181
Fish ToxicityLow FHMT0.7121
Tetrahymena Pyriformis ToxicityLow TPT0.8684
Honey Bee ToxicityHigh HBT0.5258
BiodegradationNot ready biodegradable0.9096
Acute Oral ToxicityIII0.4831
Carcinogenicity (Three-class)Non-required0.6005

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.9424LogS
Caco-2 Permeability1.6457LogPapp, cm/s
Rat Acute Toxicity2.5915LD50, mol/kg
Fish Toxicity2.2232pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1242pIGC50, ug/L

References

TitleData Sources
Source DEA Chemicals, ToxCast & Tox21 Chemicals
PubChem LinkURL Link