6-beta Naltrexol (Predicted)

Basic Info

FADB-China IDP0958
Molecular Name6-beta Naltrexol
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4734
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8596
Similarity (based on MCS)0.5862
2D StructureNo image
SMILESOc1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC2CC2)CCC314
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+0.9790
Human Intestinal AbsorptionHIA+0.9635
Caco-2 PermeabilityCaco2+0.7459
P-glycoprotein SubstrateSubstrate0.8538
P-glycoprotein InhibitorNon-inhibitor0.8831
Non-inhibitor0.9132
Renal Organic Cation TransporterInhibitor0.5000
Distribution
Subcellular localizationMitochondria0.4771
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8395
CYP450 2D6 SubstrateSubstrate0.6172
CYP450 3A4 SubstrateSubstrate0.5879
CYP450 1A2 InhibitorInhibitor0.5416
CYP450 2C9 InhibitorNon-inhibitor0.9441
CYP450 2D6 InhibitorNon-inhibitor0.7691
CYP450 2C19 InhibitorNon-inhibitor0.9262
CYP450 3A4 InhibitorNon-inhibitor0.9360
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9421
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7749
Non-inhibitor0.8303
AMES ToxicityNon AMES toxic0.6454
CarcinogensNon-carcinogens0.9603
Fish ToxicityHigh FHMT0.5436
Tetrahymena Pyriformis ToxicityHigh TPT0.8258
Honey Bee ToxicityLow HBT0.6111
BiodegradationNot ready biodegradable0.9960
Acute Oral ToxicityIII0.5725
Carcinogenicity (Three-class)Non-required0.5450

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3709LogS
Caco-2 Permeability0.9120LogPapp, cm/s
Rat Acute Toxicity2.6774LD50, mol/kg
Fish Toxicity1.4764pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3989pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link