Dobutamine (Predicted)

Basic Info

FADB-China IDP1784
Molecular NameDobutamine
Basis for prediction Ractopamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6536
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7047
Similarity (based on MCS)0.9130
2D StructureNo image
SMILESCC(CCc1ccc(O)cc1)NCCc1ccc(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-0.7448
Human Intestinal AbsorptionHIA+0.9937
Caco-2 PermeabilityCaco2+0.5305
P-glycoprotein SubstrateSubstrate0.7571
P-glycoprotein InhibitorNon-inhibitor0.8782
Non-inhibitor0.8383
Renal Organic Cation TransporterNon-inhibitor0.6336
Distribution
Subcellular localizationMitochondria0.7557
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7235
CYP450 2D6 SubstrateSubstrate0.6265
CYP450 3A4 SubstrateNon-substrate0.5296
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8231
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8827
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8280
Inhibitor0.8367
AMES ToxicityNon AMES toxic0.7215
CarcinogensNon-carcinogens0.9306
Fish ToxicityHigh FHMT0.9841
Tetrahymena Pyriformis ToxicityHigh TPT0.9973
Honey Bee ToxicityLow HBT0.6876
BiodegradationNot ready biodegradable0.9256
Acute Oral ToxicityIII0.6570
Carcinogenicity (Three-class)Non-required0.7183

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4051LogS
Caco-2 Permeability0.5964LogPapp, cm/s
Rat Acute Toxicity2.2261LD50, mol/kg
Fish Toxicity1.0754pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0802pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxCast & Tox21 Chemicals
PubChem LinkURL Link