N-Normorphine hydrochloride (Predicted)

Basic Info

FADB-China IDP0971
Molecular NameN-Normorphine hydrochloride
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7308
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9806
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCl.Oc1ccc2c3c1OC1C(O)C=CC4C(C2)NCCC341
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+0.9807
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5216
P-glycoprotein SubstrateSubstrate0.7259
P-glycoprotein InhibitorNon-inhibitor0.9608
Non-inhibitor0.9158
Renal Organic Cation TransporterNon-inhibitor0.5713
Distribution
Subcellular localizationMitochondria0.5272
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7863
CYP450 2D6 SubstrateSubstrate0.6169
CYP450 3A4 SubstrateSubstrate0.5300
CYP450 1A2 InhibitorNon-inhibitor0.5887
CYP450 2C9 InhibitorNon-inhibitor0.8355
CYP450 2D6 InhibitorInhibitor0.5269
CYP450 2C19 InhibitorNon-inhibitor0.6961
CYP450 3A4 InhibitorNon-inhibitor0.9281
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5875
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8763
Non-inhibitor0.7684
AMES ToxicityNon AMES toxic0.7248
CarcinogensNon-carcinogens0.9281
Fish ToxicityHigh FHMT0.8105
Tetrahymena Pyriformis ToxicityHigh TPT0.9408
Honey Bee ToxicityLow HBT0.5577
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityII0.4232
Carcinogenicity (Three-class)Non-required0.5641

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5663LogS
Caco-2 Permeability0.9369LogPapp, cm/s
Rat Acute Toxicity2.8032LD50, mol/kg
Fish Toxicity1.1424pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8302pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link