14-Hydroxycodeinone (Predicted)

Basic Info

FADB-China IDP0954
Molecular Name14-Hydroxycodeinone
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3975
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8675
Similarity (based on MCS)0.1373
2D StructureNo image
SMILESCOc1ccc2c3c1OC1C(=O)C=CC4(O)C(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+0.9920
Human Intestinal AbsorptionHIA+0.9974
Caco-2 PermeabilityCaco2+0.8258
P-glycoprotein SubstrateSubstrate0.8930
P-glycoprotein InhibitorInhibitor0.5504
Non-inhibitor0.8087
Renal Organic Cation TransporterInhibitor0.5106
Distribution
Subcellular localizationMitochondria0.4986
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7801
CYP450 2D6 SubstrateSubstrate0.8446
CYP450 3A4 SubstrateSubstrate0.7605
CYP450 1A2 InhibitorNon-inhibitor0.8759
CYP450 2C9 InhibitorNon-inhibitor0.8967
CYP450 2D6 InhibitorNon-inhibitor0.5571
CYP450 2C19 InhibitorNon-inhibitor0.8942
CYP450 3A4 InhibitorNon-inhibitor0.9146
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8846
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9229
Non-inhibitor0.9436
AMES ToxicityNon AMES toxic0.8239
CarcinogensNon-carcinogens0.9655
Fish ToxicityHigh FHMT0.9655
Tetrahymena Pyriformis ToxicityHigh TPT0.9523
Honey Bee ToxicityLow HBT0.5000
BiodegradationNot ready biodegradable0.9821
Acute Oral ToxicityIII0.5323
Carcinogenicity (Three-class)Non-required0.6730

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9468LogS
Caco-2 Permeability1.5217LogPapp, cm/s
Rat Acute Toxicity2.9066LD50, mol/kg
Fish Toxicity0.6571pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7746pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link