N-Norcodeine hydrochloride (Predicted)

Basic Info

FADB-China IDP0967
Molecular NameN-Norcodeine hydrochloride
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5786
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9754
Similarity (based on MCS)0.8696
2D StructureNo image
SMILESCOc1ccc2c3c1OC1C(O)C=CC4C(C2)NCCC341.Cl
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+0.9658
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5708
P-glycoprotein SubstrateSubstrate0.8181
P-glycoprotein InhibitorNon-inhibitor0.8986
Non-inhibitor0.8667
Renal Organic Cation TransporterNon-inhibitor0.5443
Distribution
Subcellular localizationMitochondria0.5404
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7403
CYP450 2D6 SubstrateSubstrate0.7978
CYP450 3A4 SubstrateSubstrate0.6337
CYP450 1A2 InhibitorNon-inhibitor0.6968
CYP450 2C9 InhibitorNon-inhibitor0.8046
CYP450 2D6 InhibitorInhibitor0.5448
CYP450 2C19 InhibitorNon-inhibitor0.6053
CYP450 3A4 InhibitorNon-inhibitor0.7754
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5158
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8642
Non-inhibitor0.6634
AMES ToxicityNon AMES toxic0.7001
CarcinogensNon-carcinogens0.9383
Fish ToxicityHigh FHMT0.7583
Tetrahymena Pyriformis ToxicityHigh TPT0.9765
Honey Bee ToxicityLow HBT0.5199
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityII0.4449
Carcinogenicity (Three-class)Non-required0.5315

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3851LogS
Caco-2 Permeability0.9619LogPapp, cm/s
Rat Acute Toxicity2.8160LD50, mol/kg
Fish Toxicity1.1438pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7961pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link