Norcodeine (Predicted)

Basic Info

FADB-China IDP0953
Molecular NameNorcodeine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5860
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9754
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCOc1ccc2c3c1OC1C(O)C=CC4C(C2)NCCC341
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+0.9595
Human Intestinal AbsorptionHIA+0.9962
Caco-2 PermeabilityCaco2+0.5891
P-glycoprotein SubstrateSubstrate0.8469
P-glycoprotein InhibitorNon-inhibitor0.8727
Non-inhibitor0.8955
Renal Organic Cation TransporterNon-inhibitor0.5259
Distribution
Subcellular localizationMitochondria0.6252
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7851
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateSubstrate0.5897
CYP450 1A2 InhibitorNon-inhibitor0.7611
CYP450 2C9 InhibitorNon-inhibitor0.8586
CYP450 2D6 InhibitorInhibitor0.5881
CYP450 2C19 InhibitorNon-inhibitor0.7452
CYP450 3A4 InhibitorNon-inhibitor0.8234
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5501
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8713
Non-inhibitor0.6608
AMES ToxicityNon AMES toxic0.7817
CarcinogensNon-carcinogens0.9618
Fish ToxicityHigh FHMT0.6607
Tetrahymena Pyriformis ToxicityHigh TPT0.9363
Honey Bee ToxicityHigh HBT0.5198
BiodegradationNot ready biodegradable0.9975
Acute Oral ToxicityII0.5114
Carcinogenicity (Three-class)Non-required0.5685

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9379LogS
Caco-2 Permeability0.9084LogPapp, cm/s
Rat Acute Toxicity2.7948LD50, mol/kg
Fish Toxicity1.4191pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6997pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link