Nicomorphine (Predicted)

Basic Info

FADB-China IDP0963
Molecular NameNicomorphine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5093
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8943
Similarity (based on MCS)0.5676
2D StructureNo image
SMILESCN1CCC23c4c5ccc(OC(=O)c6cccnc6)c4OC2C(OC(=O)c2cccnc2)C=CC3C1C5
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+0.9726
Human Intestinal AbsorptionHIA+0.9916
Caco-2 PermeabilityCaco2+0.7678
P-glycoprotein SubstrateSubstrate0.8068
P-glycoprotein InhibitorInhibitor0.7779
Non-inhibitor0.5830
Renal Organic Cation TransporterInhibitor0.5358
Distribution
Subcellular localizationMitochondria0.5679
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7726
CYP450 2D6 SubstrateSubstrate0.5566
CYP450 3A4 SubstrateSubstrate0.6825
CYP450 1A2 InhibitorNon-inhibitor0.6107
CYP450 2C9 InhibitorNon-inhibitor0.7725
CYP450 2D6 InhibitorNon-inhibitor0.8057
CYP450 2C19 InhibitorNon-inhibitor0.7830
CYP450 3A4 InhibitorNon-inhibitor0.7724
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6170
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8986
Non-inhibitor0.8874
AMES ToxicityNon AMES toxic0.5811
CarcinogensNon-carcinogens0.9556
Fish ToxicityHigh FHMT0.9926
Tetrahymena Pyriformis ToxicityHigh TPT0.9672
Honey Bee ToxicityLow HBT0.6603
BiodegradationNot ready biodegradable0.9831
Acute Oral ToxicityIII0.7911
Carcinogenicity (Three-class)Non-required0.5504

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1402LogS
Caco-2 Permeability1.1241LogPapp, cm/s
Rat Acute Toxicity2.6612LD50, mol/kg
Fish Toxicity0.4648pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8405pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link