Metaraminol (Predicted)

Basic Info

FADB-China IDP2612
Molecular NameMetaraminol
Basis for prediction Norpseudoephedrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6027
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7376
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCC(N)C(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-0.8926
Human Intestinal AbsorptionHIA+0.9922
Caco-2 PermeabilityCaco2+0.6112
P-glycoprotein SubstrateNon-substrate0.7210
P-glycoprotein InhibitorNon-inhibitor0.9907
Non-inhibitor0.9961
Renal Organic Cation TransporterNon-inhibitor0.9152
Distribution
Subcellular localizationLysosome0.4930
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7922
CYP450 2D6 SubstrateNon-substrate0.6311
CYP450 3A4 SubstrateNon-substrate0.7459
CYP450 1A2 InhibitorNon-inhibitor0.8990
CYP450 2C9 InhibitorNon-inhibitor0.9538
CYP450 2D6 InhibitorNon-inhibitor0.9724
CYP450 2C19 InhibitorNon-inhibitor0.9255
CYP450 3A4 InhibitorNon-inhibitor0.8264
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9205
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9126
Non-inhibitor0.9492
AMES ToxicityNon AMES toxic0.8102
CarcinogensNon-carcinogens0.8370
Fish ToxicityLow FHMT0.6357
Tetrahymena Pyriformis ToxicityHigh TPT0.9149
Honey Bee ToxicityHigh HBT0.5451
BiodegradationNot ready biodegradable0.6456
Acute Oral ToxicityII0.7687
Carcinogenicity (Three-class)Non-required0.6350

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1635LogS
Caco-2 Permeability0.6797LogPapp, cm/s
Rat Acute Toxicity2.7863LD50, mol/kg
Fish Toxicity2.2669pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0278pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link