Morphine-6-glucuronide (Predicted)

Basic Info

FADB-China IDP0960
Molecular NameMorphine-6-glucuronide
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6974
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8969
Similarity (based on MCS)0.6364
2D StructureNo image
SMILESCN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5
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+0.7019
Human Intestinal AbsorptionHIA+0.9506
Caco-2 PermeabilityCaco2+0.6920
P-glycoprotein SubstrateSubstrate0.9011
P-glycoprotein InhibitorNon-inhibitor0.7701
Non-inhibitor0.9570
Renal Organic Cation TransporterNon-inhibitor0.5999
Distribution
Subcellular localizationMitochondria0.4044
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7873
CYP450 2D6 SubstrateSubstrate0.5330
CYP450 3A4 SubstrateSubstrate0.7096
CYP450 1A2 InhibitorNon-inhibitor0.7542
CYP450 2C9 InhibitorNon-inhibitor0.8516
CYP450 2D6 InhibitorNon-inhibitor0.7850
CYP450 2C19 InhibitorNon-inhibitor0.7773
CYP450 3A4 InhibitorNon-inhibitor0.8981
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8862
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9037
Non-inhibitor0.8573
AMES ToxicityNon AMES toxic0.7852
CarcinogensNon-carcinogens0.9645
Fish ToxicityHigh FHMT0.9908
Tetrahymena Pyriformis ToxicityHigh TPT0.9898
Honey Bee ToxicityLow HBT0.5346
BiodegradationNot ready biodegradable0.9729
Acute Oral ToxicityIII0.6158
Carcinogenicity (Three-class)Non-required0.5684

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5607LogS
Caco-2 Permeability0.6351LogPapp, cm/s
Rat Acute Toxicity2.9670LD50, mol/kg
Fish Toxicity0.6767pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8891pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link