Levonordefrin (Predicted)

Basic Info

FADB-China IDP1574
Molecular NameLevonordefrin
Basis for prediction Norepinephrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6923
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8805
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESCC(N)C(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-0.9476
Human Intestinal AbsorptionHIA+0.9908
Caco-2 PermeabilityCaco2-0.5196
P-glycoprotein SubstrateNon-substrate0.6652
P-glycoprotein InhibitorNon-inhibitor0.9818
Non-inhibitor0.9946
Renal Organic Cation TransporterNon-inhibitor0.9341
Distribution
Subcellular localizationMitochondria0.5678
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7936
CYP450 2D6 SubstrateNon-substrate0.7668
CYP450 3A4 SubstrateNon-substrate0.7456
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9466
CYP450 2D6 InhibitorNon-inhibitor0.9789
CYP450 2C19 InhibitorNon-inhibitor0.9294
CYP450 3A4 InhibitorNon-inhibitor0.9229
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8329
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9705
Non-inhibitor0.9117
AMES ToxicityAMES toxic0.6857
CarcinogensNon-carcinogens0.8948
Fish ToxicityLow FHMT0.5212
Tetrahymena Pyriformis ToxicityHigh TPT0.9039
Honey Bee ToxicityLow HBT0.5657
BiodegradationNot ready biodegradable0.7553
Acute Oral ToxicityIII0.6255
Carcinogenicity (Three-class)Non-required0.5893

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0554LogS
Caco-2 Permeability0.4700LogPapp, cm/s
Rat Acute Toxicity2.0594LD50, mol/kg
Fish Toxicity1.8746pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4983pIGC50, ug/L

References

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