Ractopamine Hydrochloride (Predicted)

Basic Info

FADB-China IDP0062
Molecular NameRactopamine Hydrochloride
Basis for prediction Ractopamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9870
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9565
2D StructureNo image
SMILESCC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1.Cl
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-0.7103
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5238
P-glycoprotein SubstrateSubstrate0.6705
P-glycoprotein InhibitorNon-inhibitor0.9000
Non-inhibitor0.8947
Renal Organic Cation TransporterNon-inhibitor0.6915
Distribution
Subcellular localizationMitochondria0.7449
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6796
CYP450 2D6 SubstrateSubstrate0.5400
CYP450 3A4 SubstrateNon-substrate0.5685
CYP450 1A2 InhibitorNon-inhibitor0.7008
CYP450 2C9 InhibitorNon-inhibitor0.9007
CYP450 2D6 InhibitorInhibitor0.7656
CYP450 2C19 InhibitorNon-inhibitor0.6438
CYP450 3A4 InhibitorNon-inhibitor0.6713
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8321
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5832
Non-inhibitor0.5915
AMES ToxicityNon AMES toxic0.7519
CarcinogensNon-carcinogens0.8972
Fish ToxicityHigh FHMT0.9782
Tetrahymena Pyriformis ToxicityHigh TPT0.9896
Honey Bee ToxicityLow HBT0.6496
BiodegradationNot ready biodegradable0.9640
Acute Oral ToxicityIII0.6131
Carcinogenicity (Three-class)Non-required0.7185

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0952LogS
Caco-2 Permeability0.5878LogPapp, cm/s
Rat Acute Toxicity2.3853LD50, mol/kg
Fish Toxicity0.8167pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4393pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug, OpenFoodTox, ToxCast & Tox21 Chemicals
PubChem LinkURL Link