Nalorphine (Predicted)

Basic Info

FADB-China IDP0961
Molecular NameNalorphine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8098
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9934
Similarity (based on MCS)0.9130
2D StructureNo image
SMILESC=CCN1CCC23c4c5ccc(O)c4OC2C(O)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+0.9936
Human Intestinal AbsorptionHIA+0.9658
Caco-2 PermeabilityCaco2+0.7732
P-glycoprotein SubstrateSubstrate0.8196
P-glycoprotein InhibitorNon-inhibitor0.7107
Non-inhibitor0.6358
Renal Organic Cation TransporterInhibitor0.7028
Distribution
Subcellular localizationMitochondria0.6734
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8375
CYP450 2D6 SubstrateSubstrate0.6687
CYP450 3A4 SubstrateSubstrate0.5878
CYP450 1A2 InhibitorNon-inhibitor0.5841
CYP450 2C9 InhibitorNon-inhibitor0.9068
CYP450 2D6 InhibitorNon-inhibitor0.6001
CYP450 2C19 InhibitorNon-inhibitor0.8442
CYP450 3A4 InhibitorNon-inhibitor0.8521
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6184
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6340
Non-inhibitor0.6931
AMES ToxicityNon AMES toxic0.8365
CarcinogensNon-carcinogens0.9554
Fish ToxicityHigh FHMT0.9429
Tetrahymena Pyriformis ToxicityHigh TPT0.8030
Honey Bee ToxicityLow HBT0.5867
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5530
Carcinogenicity (Three-class)Non-required0.5835

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1229LogS
Caco-2 Permeability0.9753LogPapp, cm/s
Rat Acute Toxicity2.6958LD50, mol/kg
Fish Toxicity1.0148pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6367pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link