Norketamine (Predicted)

Basic Info

FADB-China IDP2535
Molecular NameNorketamine
Basis for prediction Ketamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7290
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8666
Similarity (based on MCS)0.9375
2D StructureNo image
SMILESNC1(c2ccccc2Cl)CCCCC1=O
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+0.9883
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5981
P-glycoprotein SubstrateNon-substrate0.5955
P-glycoprotein InhibitorNon-inhibitor0.6556
Non-inhibitor0.9038
Renal Organic Cation TransporterNon-inhibitor0.7358
Distribution
Subcellular localizationMitochondria0.6652
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7697
CYP450 2D6 SubstrateSubstrate0.5471
CYP450 3A4 SubstrateSubstrate0.6147
CYP450 1A2 InhibitorNon-inhibitor0.5393
CYP450 2C9 InhibitorNon-inhibitor0.6574
CYP450 2D6 InhibitorNon-inhibitor0.6844
CYP450 2C19 InhibitorInhibitor0.5716
CYP450 3A4 InhibitorNon-inhibitor0.8361
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6176
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9208
Non-inhibitor0.5440
AMES ToxicityNon AMES toxic0.7091
CarcinogensNon-carcinogens0.8437
Fish ToxicityHigh FHMT0.9559
Tetrahymena Pyriformis ToxicityHigh TPT0.9593
Honey Bee ToxicityLow HBT0.7333
BiodegradationNot ready biodegradable0.9898
Acute Oral ToxicityIII0.6199
Carcinogenicity (Three-class)Non-required0.5785

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.7151LogS
Caco-2 Permeability1.4538LogPapp, cm/s
Rat Acute Toxicity2.5579LD50, mol/kg
Fish Toxicity1.1534pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8256pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link