Dopexamine (Predicted)

Basic Info

FADB-China IDP1786
Molecular NameDopexamine
Basis for prediction Hexoprenaline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5222
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7795
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESOc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
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-0.6854
Human Intestinal AbsorptionHIA+0.9596
Caco-2 PermeabilityCaco2-0.5164
P-glycoprotein SubstrateSubstrate0.7463
P-glycoprotein InhibitorNon-inhibitor0.8026
Non-inhibitor0.5135
Renal Organic Cation TransporterNon-inhibitor0.5359
Distribution
Subcellular localizationMitochondria0.8299
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8070
CYP450 2D6 SubstrateNon-substrate0.6413
CYP450 3A4 SubstrateNon-substrate0.6680
CYP450 1A2 InhibitorNon-inhibitor0.8077
CYP450 2C9 InhibitorNon-inhibitor0.9056
CYP450 2D6 InhibitorNon-inhibitor0.5560
CYP450 2C19 InhibitorNon-inhibitor0.9173
CYP450 3A4 InhibitorNon-inhibitor0.7120
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9010
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.5868
Inhibitor0.8482
AMES ToxicityNon AMES toxic0.5657
CarcinogensNon-carcinogens0.8947
Fish ToxicityHigh FHMT0.8990
Tetrahymena Pyriformis ToxicityHigh TPT0.9248
Honey Bee ToxicityLow HBT0.6793
BiodegradationNot ready biodegradable0.7510
Acute Oral ToxicityIII0.6787
Carcinogenicity (Three-class)Non-required0.7093

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.1068LogS
Caco-2 Permeability0.9221LogPapp, cm/s
Rat Acute Toxicity2.2389LD50, mol/kg
Fish Toxicity1.6888pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0906pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link