Y-Morphine (Predicted)

Basic Info

FADB-China IDP0957
Molecular NameY-Morphine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5299
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9310
Similarity (based on MCS)0.5000
2D StructureNo image
SMILESCN1CCC23c4c5cc(-c6cc7c8c(c6O)OC6C(O)C=CC9C(C7)N(C)CCC896)c(O)c4OC2C(O)C=CC3C1C5
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+0.9454
Human Intestinal AbsorptionHIA+0.9897
Caco-2 PermeabilityCaco2+0.7890
P-glycoprotein SubstrateSubstrate0.9082
P-glycoprotein InhibitorNon-inhibitor0.8029
Non-inhibitor0.8447
Renal Organic Cation TransporterNon-inhibitor0.5108
Distribution
Subcellular localizationMitochondria0.5390
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7876
CYP450 2D6 SubstrateSubstrate0.7128
CYP450 3A4 SubstrateSubstrate0.7501
CYP450 1A2 InhibitorNon-inhibitor0.7723
CYP450 2C9 InhibitorNon-inhibitor0.8825
CYP450 2D6 InhibitorNon-inhibitor0.8722
CYP450 2C19 InhibitorNon-inhibitor0.8433
CYP450 3A4 InhibitorNon-inhibitor0.8079
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7491
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9036
Non-inhibitor0.7417
AMES ToxicityNon AMES toxic0.8870
CarcinogensNon-carcinogens0.9474
Fish ToxicityHigh FHMT0.9790
Tetrahymena Pyriformis ToxicityHigh TPT0.8945
Honey Bee ToxicityLow HBT0.6590
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5092
Carcinogenicity (Three-class)Non-required0.6450

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6475LogS
Caco-2 Permeability1.1681LogPapp, cm/s
Rat Acute Toxicity2.8995LD50, mol/kg
Fish Toxicity0.9748pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7337pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link