Normorphine (Predicted)

Basic Info

FADB-China IDP0956
Molecular NameNormorphine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7403
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9806
Similarity (based on MCS)0.9524
2D StructureNo image
SMILESOc1ccc2c3c1OC1C(O)C=CC4C(C2)NCCC341
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+0.9799
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5188
P-glycoprotein SubstrateSubstrate0.7654
P-glycoprotein InhibitorNon-inhibitor0.9561
Non-inhibitor0.9414
Renal Organic Cation TransporterNon-inhibitor0.5559
Distribution
Subcellular localizationMitochondria0.6043
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8249
CYP450 2D6 SubstrateSubstrate0.7288
CYP450 3A4 SubstrateNon-substrate0.5196
CYP450 1A2 InhibitorNon-inhibitor0.6487
CYP450 2C9 InhibitorNon-inhibitor0.8866
CYP450 2D6 InhibitorInhibitor0.5213
CYP450 2C19 InhibitorNon-inhibitor0.8114
CYP450 3A4 InhibitorNon-inhibitor0.9454
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6455
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8826
Non-inhibitor0.7714
AMES ToxicityNon AMES toxic0.8158
CarcinogensNon-carcinogens0.9548
Fish ToxicityHigh FHMT0.7300
Tetrahymena Pyriformis ToxicityHigh TPT0.8241
Honey Bee ToxicityLow HBT0.5243
BiodegradationNot ready biodegradable0.9962
Acute Oral ToxicityII0.4779
Carcinogenicity (Three-class)Non-required0.5981

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0765LogS
Caco-2 Permeability0.8728LogPapp, cm/s
Rat Acute Toxicity2.7495LD50, mol/kg
Fish Toxicity1.4447pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6718pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link