Codeinone (Predicted)

Basic Info

FADB-China IDP0972
Molecular NameCodeinone
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5912
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9021
Similarity (based on MCS)0.1400
2D StructureNo image
SMILESCOc1ccc2c3c1OC1C(=O)C=CC4C(C2)N(C)CCC314
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+0.9985
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8827
P-glycoprotein SubstrateSubstrate0.8474
P-glycoprotein InhibitorInhibitor0.7490
Non-inhibitor0.7062
Renal Organic Cation TransporterInhibitor0.6358
Distribution
Subcellular localizationMitochondria0.5065
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8193
CYP450 2D6 SubstrateSubstrate0.9061
CYP450 3A4 SubstrateSubstrate0.7880
CYP450 1A2 InhibitorNon-inhibitor0.7525
CYP450 2C9 InhibitorNon-inhibitor0.8922
CYP450 2D6 InhibitorInhibitor0.6288
CYP450 2C19 InhibitorNon-inhibitor0.8587
CYP450 3A4 InhibitorNon-inhibitor0.7905
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6885
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8890
Non-inhibitor0.8718
AMES ToxicityNon AMES toxic0.8301
CarcinogensNon-carcinogens0.9521
Fish ToxicityHigh FHMT0.9663
Tetrahymena Pyriformis ToxicityHigh TPT0.9572
Honey Bee ToxicityLow HBT0.5098
BiodegradationNot ready biodegradable0.9897
Acute Oral ToxicityII0.5295
Carcinogenicity (Three-class)Non-required0.6705

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3139LogS
Caco-2 Permeability1.7401LogPapp, cm/s
Rat Acute Toxicity2.9803LD50, mol/kg
Fish Toxicity0.4003pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8746pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link