Etorphine (Predicted)

Basic Info

FADB-China IDP0945
Molecular NameEtorphine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4565
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9002
Similarity (based on MCS)0.7000
2D StructureNo image
SMILESCCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(O)ccc5c4C12CCN(C)C3C5
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+0.9708
Human Intestinal AbsorptionHIA+0.9954
Caco-2 PermeabilityCaco2+0.7322
P-glycoprotein SubstrateSubstrate0.9173
P-glycoprotein InhibitorInhibitor0.7399
Non-inhibitor0.7779
Renal Organic Cation TransporterNon-inhibitor0.6479
Distribution
Subcellular localizationMitochondria0.3579
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8713
CYP450 2D6 SubstrateSubstrate0.7349
CYP450 3A4 SubstrateSubstrate0.7858
CYP450 1A2 InhibitorNon-inhibitor0.9392
CYP450 2C9 InhibitorNon-inhibitor0.8992
CYP450 2D6 InhibitorNon-inhibitor0.6197
CYP450 2C19 InhibitorNon-inhibitor0.8553
CYP450 3A4 InhibitorNon-inhibitor0.8272
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9294
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8072
Non-inhibitor0.7219
AMES ToxicityNon AMES toxic0.7862
CarcinogensNon-carcinogens0.9372
Fish ToxicityHigh FHMT0.9488
Tetrahymena Pyriformis ToxicityHigh TPT0.9974
Honey Bee ToxicityHigh HBT0.5385
BiodegradationNot ready biodegradable0.9973
Acute Oral ToxicityIII0.4760
Carcinogenicity (Three-class)Non-required0.5991

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2402LogS
Caco-2 Permeability1.1759LogPapp, cm/s
Rat Acute Toxicity3.2955LD50, mol/kg
Fish Toxicity0.8550pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8862pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link