Diprenorphine (Predicted)

Basic Info

FADB-China IDP0946
Molecular NameDiprenorphine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4064
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8580
Similarity (based on MCS)0.4857
2D StructureNo image
SMILESCOC12CCC3(CC1C(C)(C)O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
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+0.9401
Human Intestinal AbsorptionHIA+0.9055
Caco-2 PermeabilityCaco2+0.6893
P-glycoprotein SubstrateSubstrate0.9126
P-glycoprotein InhibitorInhibitor0.5192
Non-inhibitor0.6992
Renal Organic Cation TransporterInhibitor0.5797
Distribution
Subcellular localizationMitochondria0.4709
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8366
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateSubstrate0.8142
CYP450 1A2 InhibitorNon-inhibitor0.9153
CYP450 2C9 InhibitorNon-inhibitor0.8692
CYP450 2D6 InhibitorNon-inhibitor0.6721
CYP450 2C19 InhibitorNon-inhibitor0.7801
CYP450 3A4 InhibitorNon-inhibitor0.8322
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9212
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8366
Non-inhibitor0.5860
AMES ToxicityNon AMES toxic0.7448
CarcinogensNon-carcinogens0.9391
Fish ToxicityHigh FHMT0.8597
Tetrahymena Pyriformis ToxicityHigh TPT0.9617
Honey Bee ToxicityLow HBT0.5000
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5506
Carcinogenicity (Three-class)Non-required0.5940

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3952LogS
Caco-2 Permeability1.1001LogPapp, cm/s
Rat Acute Toxicity3.1511LD50, mol/kg
Fish Toxicity1.0516pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6672pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link