Dihydrocodeine (Predicted)

Basic Info

FADB-China IDP0939
Molecular NameDihydrocodeine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5409
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8920
Similarity (based on MCS)0.6538
2D StructureNo image
SMILESCOc1ccc2c3c1OC1C(O)CCC4C(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+0.9974
Human Intestinal AbsorptionHIA+0.9942
Caco-2 PermeabilityCaco2+0.8388
P-glycoprotein SubstrateSubstrate0.8754
P-glycoprotein InhibitorInhibitor0.5937
Non-inhibitor0.9652
Renal Organic Cation TransporterInhibitor0.5676
Distribution
Subcellular localizationLysosome0.6301
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8310
CYP450 2D6 SubstrateSubstrate0.9143
CYP450 3A4 SubstrateSubstrate0.7941
CYP450 1A2 InhibitorNon-inhibitor0.8554
CYP450 2C9 InhibitorNon-inhibitor0.9074
CYP450 2D6 InhibitorInhibitor0.7395
CYP450 2C19 InhibitorNon-inhibitor0.7689
CYP450 3A4 InhibitorNon-inhibitor0.8114
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9570
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9058
Non-inhibitor0.8246
AMES ToxicityNon AMES toxic0.8074
CarcinogensNon-carcinogens0.9522
Fish ToxicityHigh FHMT0.5503
Tetrahymena Pyriformis ToxicityHigh TPT0.9385
Honey Bee ToxicityLow HBT0.5622
BiodegradationNot ready biodegradable0.9857
Acute Oral ToxicityII0.7196
Carcinogenicity (Three-class)Non-required0.6907

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3678LogS
Caco-2 Permeability1.3587LogPapp, cm/s
Rat Acute Toxicity2.9382LD50, mol/kg
Fish Toxicity1.2237pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6788pIGC50, ug/L

References

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