Morphine (Predicted)

Basic Info

FADB-China IDP1016
Molecular NameMorphine
Basis for prediction Codeine
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
SMILESCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
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+0.9882
Human Intestinal AbsorptionHIA+0.9971
Caco-2 PermeabilityCaco2+0.8867
P-glycoprotein SubstrateSubstrate0.8787
P-glycoprotein InhibitorNon-inhibitor0.8782
Non-inhibitor0.9560
Renal Organic Cation TransporterInhibitor0.6221
Distribution
Subcellular localizationMitochondria0.5027
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7451
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateSubstrate0.7375
CYP450 1A2 InhibitorNon-inhibitor0.5191
CYP450 2C9 InhibitorNon-inhibitor0.9046
CYP450 2D6 InhibitorNon-inhibitor0.6470
CYP450 2C19 InhibitorNon-inhibitor0.8155
CYP450 3A4 InhibitorNon-inhibitor0.9176
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7503
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8367
Non-inhibitor0.8740
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9634
Fish ToxicityHigh FHMT0.8786
Tetrahymena Pyriformis ToxicityHigh TPT0.8762
Honey Bee ToxicityLow HBT0.6069
BiodegradationNot ready biodegradable0.9944
Acute Oral ToxicityII0.7376
Carcinogenicity (Three-class)Non-required0.6614

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9929LogS
Caco-2 Permeability1.2429LogPapp, cm/s
Rat Acute Toxicity2.8989LD50, mol/kg
Fish Toxicity0.9920pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8131pIGC50, ug/L

References

TitleData Sources
Source DrugBank, , T3DB, OpenFoodTox
PubChem LinkURL Link