Octopamine hydrochloride (Predicted)

Basic Info

FADB-China IDP0057
Molecular NameOctopamine hydrochloride
Basis for prediction Octopamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9722
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCl.NCC(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-0.8796
Human Intestinal AbsorptionHIA+0.9958
Caco-2 PermeabilityCaco2-0.5945
P-glycoprotein SubstrateNon-substrate0.7107
P-glycoprotein InhibitorNon-inhibitor0.9752
Non-inhibitor0.9579
Renal Organic Cation TransporterNon-inhibitor0.8719
Distribution
Subcellular localizationLysosome0.5172
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8379
CYP450 2D6 SubstrateNon-substrate0.7506
CYP450 3A4 SubstrateNon-substrate0.7532
CYP450 1A2 InhibitorNon-inhibitor0.7781
CYP450 2C9 InhibitorNon-inhibitor0.9551
CYP450 2D6 InhibitorNon-inhibitor0.9165
CYP450 2C19 InhibitorNon-inhibitor0.7825
CYP450 3A4 InhibitorNon-inhibitor0.6971
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8597
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7306
Non-inhibitor0.8660
AMES ToxicityNon AMES toxic0.5534
CarcinogensNon-carcinogens0.7229
Fish ToxicityLow FHMT0.7102
Tetrahymena Pyriformis ToxicityHigh TPT0.6346
Honey Bee ToxicityHigh HBT0.5163
BiodegradationNot ready biodegradable0.5880
Acute Oral ToxicityII0.7130
Carcinogenicity (Three-class)Non-required0.6342

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6055LogS
Caco-2 Permeability0.5573LogPapp, cm/s
Rat Acute Toxicity2.9048LD50, mol/kg
Fish Toxicity1.5131pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.5150pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link