Dihydromorphine (Predicted)

Basic Info

FADB-China IDP0932
Molecular NameDihydromorphine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6795
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8973
Similarity (based on MCS)0.6800
2D StructureNo image
SMILESCN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5
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+0.9850
Human Intestinal AbsorptionHIA+0.9950
Caco-2 PermeabilityCaco2+0.8356
P-glycoprotein SubstrateSubstrate0.8896
P-glycoprotein InhibitorNon-inhibitor0.8653
Non-inhibitor0.9868
Renal Organic Cation TransporterInhibitor0.5516
Distribution
Subcellular localizationLysosome0.5493
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8115
CYP450 2D6 SubstrateSubstrate0.8647
CYP450 3A4 SubstrateSubstrate0.7582
CYP450 1A2 InhibitorNon-inhibitor0.7970
CYP450 2C9 InhibitorNon-inhibitor0.9309
CYP450 2D6 InhibitorNon-inhibitor0.6170
CYP450 2C19 InhibitorNon-inhibitor0.7678
CYP450 3A4 InhibitorNon-inhibitor0.8793
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9646
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8927
Non-inhibitor0.8414
AMES ToxicityNon AMES toxic0.7901
CarcinogensNon-carcinogens0.9598
Fish ToxicityHigh FHMT0.5124
Tetrahymena Pyriformis ToxicityHigh TPT0.9380
Honey Bee ToxicityLow HBT0.6472
BiodegradationNot ready biodegradable0.9846
Acute Oral ToxicityII0.7053
Carcinogenicity (Three-class)Non-required0.6283

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9287LogS
Caco-2 Permeability1.1239LogPapp, cm/s
Rat Acute Toxicity2.8928LD50, mol/kg
Fish Toxicity1.4527pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6895pIGC50, ug/L

References

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