Octopamine (Predicted)

Basic Info

FADB-China IDP1578
Molecular NameOctopamine
Basis for prediction Norepinephrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5753
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7511
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESNCC(O)c1ccc(O)cc1
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-0.9422
Human Intestinal AbsorptionHIA+0.9860
Caco-2 PermeabilityCaco2-0.6524
P-glycoprotein SubstrateNon-substrate0.6641
P-glycoprotein InhibitorNon-inhibitor0.9727
Non-inhibitor0.9585
Renal Organic Cation TransporterNon-inhibitor0.8700
Distribution
Subcellular localizationLysosome0.5754
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8692
CYP450 2D6 SubstrateNon-substrate0.7432
CYP450 3A4 SubstrateNon-substrate0.7994
CYP450 1A2 InhibitorNon-inhibitor0.9294
CYP450 2C9 InhibitorNon-inhibitor0.9746
CYP450 2D6 InhibitorNon-inhibitor0.9636
CYP450 2C19 InhibitorNon-inhibitor0.9142
CYP450 3A4 InhibitorNon-inhibitor0.8626
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8952
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7425
Non-inhibitor0.8689
AMES ToxicityNon AMES toxic0.7435
CarcinogensNon-carcinogens0.8234
Fish ToxicityLow FHMT0.7955
Tetrahymena Pyriformis ToxicityLow TPT0.8337
Honey Bee ToxicityHigh HBT0.5325
BiodegradationReady biodegradable0.7010
Acute Oral ToxicityII0.7545
Carcinogenicity (Three-class)Non-required0.6160

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0974LogS
Caco-2 Permeability0.4168LogPapp, cm/s
Rat Acute Toxicity2.5625LD50, mol/kg
Fish Toxicity2.2460pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9749pIGC50, ug/L

References

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