Desomorphine (Predicted)

Basic Info

FADB-China IDP0937
Molecular NameDesomorphine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6104
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8522
Similarity (based on MCS)0.7083
2D StructureNo image
SMILESCN1CCC23c4c5ccc(O)c4OC2CCCC3C1C5
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+0.9976
Human Intestinal AbsorptionHIA+0.9964
Caco-2 PermeabilityCaco2+0.8647
P-glycoprotein SubstrateSubstrate0.7728
P-glycoprotein InhibitorNon-inhibitor0.8039
Non-inhibitor0.9509
Renal Organic Cation TransporterInhibitor0.6957
Distribution
Subcellular localizationMitochondria0.4072
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7987
CYP450 2D6 SubstrateSubstrate0.8615
CYP450 3A4 SubstrateSubstrate0.7723
CYP450 1A2 InhibitorNon-inhibitor0.7530
CYP450 2C9 InhibitorNon-inhibitor0.9425
CYP450 2D6 InhibitorInhibitor0.5254
CYP450 2C19 InhibitorNon-inhibitor0.7726
CYP450 3A4 InhibitorNon-inhibitor0.7977
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9193
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7496
Non-inhibitor0.8412
AMES ToxicityNon AMES toxic0.6475
CarcinogensNon-carcinogens0.9564
Fish ToxicityLow FHMT0.6371
Tetrahymena Pyriformis ToxicityHigh TPT0.8486
Honey Bee ToxicityLow HBT0.6659
BiodegradationNot ready biodegradable0.9841
Acute Oral ToxicityII0.7093
Carcinogenicity (Three-class)Non-required0.6437

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6332LogS
Caco-2 Permeability1.3599LogPapp, cm/s
Rat Acute Toxicity3.0641LD50, mol/kg
Fish Toxicity1.1939pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6459pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link