Nalorphine hydrochloride (Predicted)

Basic Info

FADB-China IDP0950
Molecular NameNalorphine hydrochloride
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9934
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESC=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5.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+0.9911
Human Intestinal AbsorptionHIA+0.9900
Caco-2 PermeabilityCaco2+0.7151
P-glycoprotein SubstrateSubstrate0.7886
P-glycoprotein InhibitorNon-inhibitor0.7593
Inhibitor0.5358
Renal Organic Cation TransporterInhibitor0.6894
Distribution
Subcellular localizationMitochondria0.6199
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8015
CYP450 2D6 SubstrateSubstrate0.5494
CYP450 3A4 SubstrateSubstrate0.6298
CYP450 1A2 InhibitorInhibitor0.5169
CYP450 2C9 InhibitorNon-inhibitor0.8812
CYP450 2D6 InhibitorNon-inhibitor0.5356
CYP450 2C19 InhibitorNon-inhibitor0.7374
CYP450 3A4 InhibitorNon-inhibitor0.8153
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5265
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6201
Non-inhibitor0.6721
AMES ToxicityNon AMES toxic0.7465
CarcinogensNon-carcinogens0.9306
Fish ToxicityHigh FHMT0.9628
Tetrahymena Pyriformis ToxicityHigh TPT0.9268
Honey Bee ToxicityLow HBT0.6248
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5636
Carcinogenicity (Three-class)Non-required0.5404

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6390LogS
Caco-2 Permeability0.9771LogPapp, cm/s
Rat Acute Toxicity2.7417LD50, mol/kg
Fish Toxicity0.8154pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7836pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link