Adrenone (Predicted)

Basic Info

FADB-China IDP2465
Molecular NameAdrenone
Basis for prediction Epinephrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5714
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6454
Similarity (based on MCS)0.8571
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-0.9552
Human Intestinal AbsorptionHIA+0.9948
Caco-2 PermeabilityCaco2-0.8030
P-glycoprotein SubstrateSubstrate0.5694
P-glycoprotein InhibitorNon-inhibitor0.9123
Non-inhibitor0.8281
Renal Organic Cation TransporterNon-inhibitor0.8668
Distribution
Subcellular localizationMitochondria0.8432
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7818
CYP450 2D6 SubstrateNon-substrate0.8926
CYP450 3A4 SubstrateNon-substrate0.6673
CYP450 1A2 InhibitorNon-inhibitor0.6667
CYP450 2C9 InhibitorNon-inhibitor0.9389
CYP450 2D6 InhibitorNon-inhibitor0.9602
CYP450 2C19 InhibitorNon-inhibitor0.9231
CYP450 3A4 InhibitorNon-inhibitor0.8552
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9437
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8185
Non-inhibitor0.8373
AMES ToxicityNon AMES toxic0.8460
CarcinogensNon-carcinogens0.9263
Fish ToxicityHigh FHMT0.5229
Tetrahymena Pyriformis ToxicityLow TPT0.5365
Honey Bee ToxicityLow HBT0.6263
BiodegradationReady biodegradable0.7125
Acute Oral ToxicityIII0.4279
Carcinogenicity (Three-class)Non-required0.7097

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1407LogS
Caco-2 Permeability0.4570LogPapp, cm/s
Rat Acute Toxicity2.2256LD50, mol/kg
Fish Toxicity1.6065pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9360pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link