Morphine-3-glucuronide (Predicted)

Basic Info

FADB-China IDP0959
Molecular NameMorphine-3-glucuronide
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6872
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9007
Similarity (based on MCS)0.6364
2D StructureNo image
SMILESCN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)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+0.7446
Human Intestinal AbsorptionHIA+0.9120
Caco-2 PermeabilityCaco2+0.6835
P-glycoprotein SubstrateSubstrate0.9133
P-glycoprotein InhibitorNon-inhibitor0.7829
Non-inhibitor0.9658
Renal Organic Cation TransporterNon-inhibitor0.5762
Distribution
Subcellular localizationMitochondria0.4197
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7571
CYP450 2D6 SubstrateSubstrate0.5425
CYP450 3A4 SubstrateSubstrate0.7384
CYP450 1A2 InhibitorNon-inhibitor0.7443
CYP450 2C9 InhibitorNon-inhibitor0.8469
CYP450 2D6 InhibitorNon-inhibitor0.7852
CYP450 2C19 InhibitorNon-inhibitor0.8135
CYP450 3A4 InhibitorNon-inhibitor0.9196
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8805
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9100
Non-inhibitor0.8648
AMES ToxicityNon AMES toxic0.8058
CarcinogensNon-carcinogens0.9660
Fish ToxicityHigh FHMT0.9915
Tetrahymena Pyriformis ToxicityHigh TPT0.9871
Honey Bee ToxicityLow HBT0.5304
BiodegradationNot ready biodegradable0.9712
Acute Oral ToxicityIII0.5832
Carcinogenicity (Three-class)Non-required0.5686

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3992LogS
Caco-2 Permeability0.6005LogPapp, cm/s
Rat Acute Toxicity3.0363LD50, mol/kg
Fish Toxicity0.7413pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8452pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link