Cyprenorphine (Predicted)

Basic Info

FADB-China IDP0930
Molecular NameCyprenorphine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4278
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8991
Similarity (based on MCS)0.6774
2D StructureNo image
SMILESCOC12C=CC3(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+0.9382
Human Intestinal AbsorptionHIA+0.9784
Caco-2 PermeabilityCaco2+0.7004
P-glycoprotein SubstrateSubstrate0.9146
P-glycoprotein InhibitorInhibitor0.5744
Inhibitor0.5786
Renal Organic Cation TransporterInhibitor0.5456
Distribution
Subcellular localizationMitochondria0.4630
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8333
CYP450 2D6 SubstrateSubstrate0.8265
CYP450 3A4 SubstrateSubstrate0.7756
CYP450 1A2 InhibitorNon-inhibitor0.8816
CYP450 2C9 InhibitorNon-inhibitor0.8585
CYP450 2D6 InhibitorNon-inhibitor0.6282
CYP450 2C19 InhibitorNon-inhibitor0.7855
CYP450 3A4 InhibitorNon-inhibitor0.7875
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8723
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8131
Non-inhibitor0.6056
AMES ToxicityNon AMES toxic0.7498
CarcinogensNon-carcinogens0.9437
Fish ToxicityHigh FHMT0.9714
Tetrahymena Pyriformis ToxicityHigh TPT0.9692
Honey Bee ToxicityHigh HBT0.5544
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5958
Carcinogenicity (Three-class)Non-required0.5934

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7005LogS
Caco-2 Permeability1.2261LogPapp, cm/s
Rat Acute Toxicity3.0389LD50, mol/kg
Fish Toxicity0.8121pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7887pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link