Norepinephrine (Predicted)

Basic Info

FADB-China IDP1555
Molecular NameNorepinephrine
Basis for prediction Colterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7045
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8701
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESNCC(O)c1ccc(O)c(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-0.9762
Human Intestinal AbsorptionHIA+0.9837
Caco-2 PermeabilityCaco2-0.7985
P-glycoprotein SubstrateNon-substrate0.6046
P-glycoprotein InhibitorNon-inhibitor0.9441
Non-inhibitor0.9285
Renal Organic Cation TransporterNon-inhibitor0.9004
Distribution
Subcellular localizationMitochondria0.5805
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8702
CYP450 2D6 SubstrateNon-substrate0.8667
CYP450 3A4 SubstrateNon-substrate0.7986
CYP450 1A2 InhibitorNon-inhibitor0.9135
CYP450 2C9 InhibitorNon-inhibitor0.9675
CYP450 2D6 InhibitorNon-inhibitor0.9798
CYP450 2C19 InhibitorNon-inhibitor0.9446
CYP450 3A4 InhibitorNon-inhibitor0.9209
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8839
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9028
Non-inhibitor0.7864
AMES ToxicityNon AMES toxic0.5053
CarcinogensNon-carcinogens0.8942
Fish ToxicityLow FHMT0.7140
Tetrahymena Pyriformis ToxicityLow TPT0.6945
Honey Bee ToxicityLow HBT0.5655
BiodegradationReady biodegradable0.5401
Acute Oral ToxicityII0.4487
Carcinogenicity (Three-class)Non-required0.6152

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0087LogS
Caco-2 Permeability0.1527LogPapp, cm/s
Rat Acute Toxicity2.2298LD50, mol/kg
Fish Toxicity1.9143pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7358pIGC50, ug/L

References

TitleData Sources
Source DrugBank, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link