Ethylmorphine (Predicted)

Basic Info

FADB-China IDP0933
Molecular NameEthylmorphine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8098
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9927
Similarity (based on MCS)0.9130
2D StructureNo image
SMILESCCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
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+0.9981
Human Intestinal AbsorptionHIA+0.9950
Caco-2 PermeabilityCaco2+0.7931
P-glycoprotein SubstrateSubstrate0.8987
P-glycoprotein InhibitorInhibitor0.6820
Non-inhibitor0.6396
Renal Organic Cation TransporterInhibitor0.6561
Distribution
Subcellular localizationMitochondria0.4907
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8039
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateSubstrate0.7344
CYP450 1A2 InhibitorNon-inhibitor0.7851
CYP450 2C9 InhibitorNon-inhibitor0.8693
CYP450 2D6 InhibitorInhibitor0.6878
CYP450 2C19 InhibitorNon-inhibitor0.8318
CYP450 3A4 InhibitorNon-inhibitor0.8273
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5795
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7839
Non-inhibitor0.6518
AMES ToxicityNon AMES toxic0.8526
CarcinogensNon-carcinogens0.9453
Fish ToxicityHigh FHMT0.9347
Tetrahymena Pyriformis ToxicityHigh TPT0.9653
Honey Bee ToxicityLow HBT0.5109
BiodegradationNot ready biodegradable0.9962
Acute Oral ToxicityIII0.7986
Carcinogenicity (Three-class)Non-required0.6883

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6155LogS
Caco-2 Permeability1.3476LogPapp, cm/s
Rat Acute Toxicity2.6192LD50, mol/kg
Fish Toxicity0.9278pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7620pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxCast & Tox21 Chemicals
PubChem LinkURL Link