Acetyldihydrocodeine (Predicted)

Basic Info

FADB-China IDP0938
Molecular NameAcetyldihydrocodeine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4881
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8660
Similarity (based on MCS)0.5862
2D StructureNo image
SMILESCOc1ccc2c3c1OC1C(OC(C)=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+0.9934
Human Intestinal AbsorptionHIA+0.9873
Caco-2 PermeabilityCaco2+0.8084
P-glycoprotein SubstrateSubstrate0.8083
P-glycoprotein InhibitorInhibitor0.7673
Non-inhibitor0.8995
Renal Organic Cation TransporterInhibitor0.5380
Distribution
Subcellular localizationLysosome0.5269
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8493
CYP450 2D6 SubstrateSubstrate0.7454
CYP450 3A4 SubstrateSubstrate0.8226
CYP450 1A2 InhibitorNon-inhibitor0.8663
CYP450 2C9 InhibitorNon-inhibitor0.9246
CYP450 2D6 InhibitorInhibitor0.6277
CYP450 2C19 InhibitorNon-inhibitor0.7842
CYP450 3A4 InhibitorNon-inhibitor0.7654
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8822
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9275
Non-inhibitor0.8593
AMES ToxicityNon AMES toxic0.7272
CarcinogensNon-carcinogens0.9310
Fish ToxicityHigh FHMT0.8462
Tetrahymena Pyriformis ToxicityHigh TPT0.9665
Honey Bee ToxicityLow HBT0.5153
BiodegradationNot ready biodegradable0.9557
Acute Oral ToxicityIII0.5772
Carcinogenicity (Three-class)Non-required0.6285

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9010LogS
Caco-2 Permeability1.2799LogPapp, cm/s
Rat Acute Toxicity3.1145LD50, mol/kg
Fish Toxicity0.6374pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8976pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link