Dopamine (Predicted)

Basic Info

FADB-China IDP1576
Molecular NameDopamine
Basis for prediction Norepinephrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5946
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7557
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESNCCc1ccc(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-0.8414
Human Intestinal AbsorptionHIA+0.9547
Caco-2 PermeabilityCaco2-0.5479
P-glycoprotein SubstrateNon-substrate0.5431
P-glycoprotein InhibitorNon-inhibitor0.9739
Non-inhibitor0.9357
Renal Organic Cation TransporterNon-inhibitor0.7115
Distribution
Subcellular localizationMitochondria0.4816
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8462
CYP450 2D6 SubstrateNon-substrate0.6383
CYP450 3A4 SubstrateNon-substrate0.6905
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9459
CYP450 2D6 InhibitorNon-inhibitor0.9422
CYP450 2C19 InhibitorNon-inhibitor0.9477
CYP450 3A4 InhibitorNon-inhibitor0.9001
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8648
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7712
Non-inhibitor0.5715
AMES ToxicityAMES toxic0.9107
CarcinogensNon-carcinogens0.8642
Fish ToxicityLow FHMT0.7470
Tetrahymena Pyriformis ToxicityLow TPT0.6401
Honey Bee ToxicityLow HBT0.5857
BiodegradationReady biodegradable0.7449
Acute Oral ToxicityIII0.4823
Carcinogenicity (Three-class)Non-required0.7240

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.7884LogS
Caco-2 Permeability0.6743LogPapp, cm/s
Rat Acute Toxicity2.1415LD50, mol/kg
Fish Toxicity2.0005pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6029pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxinDB, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link