Epinephrine (Predicted)

Basic Info

FADB-China IDP1556
Molecular NameEpinephrine
Basis for prediction Colterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7826
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9134
Similarity (based on MCS)0.8125
2D StructureNo image
SMILESCNCC(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-0.9660
Human Intestinal AbsorptionHIA+0.9934
Caco-2 PermeabilityCaco2-0.8958
P-glycoprotein SubstrateSubstrate0.5953
P-glycoprotein InhibitorNon-inhibitor0.9036
Non-inhibitor0.8465
Renal Organic Cation TransporterNon-inhibitor0.8903
Distribution
Subcellular localizationMitochondria0.7131
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7897
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateNon-substrate0.6928
CYP450 1A2 InhibitorNon-inhibitor0.7862
CYP450 2C9 InhibitorNon-inhibitor0.9563
CYP450 2D6 InhibitorNon-inhibitor0.9638
CYP450 2C19 InhibitorNon-inhibitor0.9451
CYP450 3A4 InhibitorNon-inhibitor0.9121
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9516
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7514
Non-inhibitor0.7961
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9322
Fish ToxicityLow FHMT0.6327
Tetrahymena Pyriformis ToxicityLow TPT0.6421
Honey Bee ToxicityLow HBT0.6051
BiodegradationReady biodegradable0.6459
Acute Oral ToxicityII0.5282
Carcinogenicity (Three-class)Non-required0.7037

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.9107LogS
Caco-2 Permeability0.2343LogPapp, cm/s
Rat Acute Toxicity2.3715LD50, mol/kg
Fish Toxicity1.9120pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9748pIGC50, ug/L

References

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