Dihydroetorphine (Predicted)

Basic Info

FADB-China IDP0944
Molecular NameDihydroetorphine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4348
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8578
Similarity (based on MCS)0.5000
2D StructureNo image
SMILESCCCC(C)(O)C1CC23CCC1(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+0.9712
Human Intestinal AbsorptionHIA+0.9829
Caco-2 PermeabilityCaco2+0.7053
P-glycoprotein SubstrateSubstrate0.9173
P-glycoprotein InhibitorInhibitor0.7031
Non-inhibitor0.8397
Renal Organic Cation TransporterNon-inhibitor0.6108
Distribution
Subcellular localizationLysosome0.4752
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8678
CYP450 2D6 SubstrateSubstrate0.7836
CYP450 3A4 SubstrateSubstrate0.8022
CYP450 1A2 InhibitorNon-inhibitor0.9409
CYP450 2C9 InhibitorNon-inhibitor0.8912
CYP450 2D6 InhibitorNon-inhibitor0.6514
CYP450 2C19 InhibitorNon-inhibitor0.8578
CYP450 3A4 InhibitorNon-inhibitor0.8133
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9418
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8552
Non-inhibitor0.6577
AMES ToxicityNon AMES toxic0.7704
CarcinogensNon-carcinogens0.9335
Fish ToxicityHigh FHMT0.8688
Tetrahymena Pyriformis ToxicityHigh TPT0.9927
Honey Bee ToxicityLow HBT0.5000
BiodegradationNot ready biodegradable0.9958
Acute Oral ToxicityII0.4542
Carcinogenicity (Three-class)Non-required0.6273

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9505LogS
Caco-2 Permeability1.0572LogPapp, cm/s
Rat Acute Toxicity3.4494LD50, mol/kg
Fish Toxicity1.0608pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8019pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link