Hydromorphinol (Predicted)

Basic Info

FADB-China IDP0936
Molecular NameHydromorphinol
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5443
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8600
Similarity (based on MCS)0.6538
2D StructureNo image
SMILESCN1CCC23c4c5ccc(O)c4OC2C(O)CCC3(O)C1C5
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+0.9587
Human Intestinal AbsorptionHIA+0.9895
Caco-2 PermeabilityCaco2+0.7890
P-glycoprotein SubstrateSubstrate0.9007
P-glycoprotein InhibitorNon-inhibitor0.8874
Non-inhibitor0.9839
Renal Organic Cation TransporterNon-inhibitor0.5393
Distribution
Subcellular localizationLysosome0.5367
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8081
CYP450 2D6 SubstrateSubstrate0.8209
CYP450 3A4 SubstrateSubstrate0.7399
CYP450 1A2 InhibitorNon-inhibitor0.8900
CYP450 2C9 InhibitorNon-inhibitor0.9465
CYP450 2D6 InhibitorNon-inhibitor0.7660
CYP450 2C19 InhibitorNon-inhibitor0.8025
CYP450 3A4 InhibitorNon-inhibitor0.9457
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9767
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8882
Non-inhibitor0.9255
AMES ToxicityNon AMES toxic0.6883
CarcinogensNon-carcinogens0.9643
Fish ToxicityHigh FHMT0.5810
Tetrahymena Pyriformis ToxicityHigh TPT0.9439
Honey Bee ToxicityLow HBT0.6333
BiodegradationNot ready biodegradable0.9827
Acute Oral ToxicityII0.5637
Carcinogenicity (Three-class)Non-required0.6005

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5721LogS
Caco-2 Permeability1.0005LogPapp, cm/s
Rat Acute Toxicity2.9406LD50, mol/kg
Fish Toxicity1.3648pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6483pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link