Nicocodeine (Predicted)

Basic Info

FADB-China IDP0962
Molecular NameNicocodeine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5820
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9145
Similarity (based on MCS)0.7000
2D StructureNo image
SMILESCOc1ccc2c3c1OC1C(OC(=O)c4cccnc4)C=CC4C(C2)N(C)CCC341
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+0.9856
Human Intestinal AbsorptionHIA+0.9941
Caco-2 PermeabilityCaco2+0.8141
P-glycoprotein SubstrateSubstrate0.8014
P-glycoprotein InhibitorInhibitor0.7675
Non-inhibitor0.6972
Renal Organic Cation TransporterInhibitor0.5404
Distribution
Subcellular localizationMitochondria0.4851
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8015
CYP450 2D6 SubstrateSubstrate0.6542
CYP450 3A4 SubstrateSubstrate0.7365
CYP450 1A2 InhibitorNon-inhibitor0.6385
CYP450 2C9 InhibitorNon-inhibitor0.8491
CYP450 2D6 InhibitorNon-inhibitor0.6089
CYP450 2C19 InhibitorNon-inhibitor0.8195
CYP450 3A4 InhibitorNon-inhibitor0.8295
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5115
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9342
Non-inhibitor0.8712
AMES ToxicityNon AMES toxic0.6584
CarcinogensNon-carcinogens0.9549
Fish ToxicityHigh FHMT0.9867
Tetrahymena Pyriformis ToxicityHigh TPT0.9566
Honey Bee ToxicityLow HBT0.5864
BiodegradationNot ready biodegradable0.9862
Acute Oral ToxicityIII0.7998
Carcinogenicity (Three-class)Non-required0.6065

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8077LogS
Caco-2 Permeability1.3317LogPapp, cm/s
Rat Acute Toxicity2.7144LD50, mol/kg
Fish Toxicity0.3845pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8465pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link