Codeine (Predicted)

Basic Info

FADB-China IDP0929
Molecular NameCodeine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8302
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9940
Similarity (based on MCS)0.9545
2D StructureNo image
SMILESCOc1ccc2c3c1OC1C(O)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+0.9979
Human Intestinal AbsorptionHIA+0.9966
Caco-2 PermeabilityCaco2+0.8867
P-glycoprotein SubstrateSubstrate0.8631
P-glycoprotein InhibitorInhibitor0.5435
Non-inhibitor0.8724
Renal Organic Cation TransporterInhibitor0.6380
Distribution
Subcellular localizationMitochondria0.4895
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7698
CYP450 2D6 SubstrateSubstrate0.9274
CYP450 3A4 SubstrateSubstrate0.7796
CYP450 1A2 InhibitorNon-inhibitor0.6494
CYP450 2C9 InhibitorNon-inhibitor0.8866
CYP450 2D6 InhibitorInhibitor0.6978
CYP450 2C19 InhibitorNon-inhibitor0.8256
CYP450 3A4 InhibitorNon-inhibitor0.8899
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7470
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8556
Non-inhibitor0.8615
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.9567
Fish ToxicityHigh FHMT0.8941
Tetrahymena Pyriformis ToxicityHigh TPT0.8916
Honey Bee ToxicityLow HBT0.5107
BiodegradationNot ready biodegradable0.9935
Acute Oral ToxicityII0.7450
Carcinogenicity (Three-class)Non-required0.7141

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0336LogS
Caco-2 Permeability1.5243LogPapp, cm/s
Rat Acute Toxicity2.8450LD50, mol/kg
Fish Toxicity0.7325pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8107pIGC50, ug/L

References

TitleData Sources
Source DrugBank, FRCD, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals
PubChem LinkURL Link