Codeine-6-glucuronide (Predicted)

Basic Info

FADB-China IDP0952
Molecular NameCodeine-6-glucuronide
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5859
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8943
Similarity (based on MCS)0.6176
2D StructureNo image
SMILESCOc1ccc2c3c1OC1C(OC4OC(C(=O)O)C(O)C(O)C4O)C=CC4C(C2)N(C)CCC341
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+0.6941
Human Intestinal AbsorptionHIA+0.9348
Caco-2 PermeabilityCaco2+0.6870
P-glycoprotein SubstrateSubstrate0.9010
P-glycoprotein InhibitorNon-inhibitor0.7579
Non-inhibitor0.9548
Renal Organic Cation TransporterNon-inhibitor0.6419
Distribution
Subcellular localizationMitochondria0.3816
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8207
CYP450 2D6 SubstrateSubstrate0.5573
CYP450 3A4 SubstrateSubstrate0.7396
CYP450 1A2 InhibitorNon-inhibitor0.8193
CYP450 2C9 InhibitorNon-inhibitor0.8643
CYP450 2D6 InhibitorNon-inhibitor0.7734
CYP450 2C19 InhibitorNon-inhibitor0.8015
CYP450 3A4 InhibitorNon-inhibitor0.9253
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8959
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9271
Non-inhibitor0.8556
AMES ToxicityNon AMES toxic0.8141
CarcinogensNon-carcinogens0.9602
Fish ToxicityHigh FHMT0.9903
Tetrahymena Pyriformis ToxicityHigh TPT0.9857
Honey Bee ToxicityLow HBT0.5000
BiodegradationNot ready biodegradable0.9792
Acute Oral ToxicityIII0.6443
Carcinogenicity (Three-class)Non-required0.6016

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3511LogS
Caco-2 Permeability0.7195LogPapp, cm/s
Rat Acute Toxicity3.0256LD50, mol/kg
Fish Toxicity0.6399pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8611pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link