Benzylmorphine (Predicted)

Basic Info

FADB-China IDP0941
Molecular NameBenzylmorphine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7174
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9759
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESCN1CCC23c4c5ccc(OCc6ccccc6)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+0.9980
Human Intestinal AbsorptionHIA+0.9907
Caco-2 PermeabilityCaco2+0.8227
P-glycoprotein SubstrateSubstrate0.8828
P-glycoprotein InhibitorInhibitor0.5984
Inhibitor0.5852
Renal Organic Cation TransporterInhibitor0.7525
Distribution
Subcellular localizationMitochondria0.5504
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7405
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateSubstrate0.7127
CYP450 1A2 InhibitorNon-inhibitor0.7559
CYP450 2C9 InhibitorNon-inhibitor0.9054
CYP450 2D6 InhibitorInhibitor0.6622
CYP450 2C19 InhibitorNon-inhibitor0.8224
CYP450 3A4 InhibitorNon-inhibitor0.8889
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7001
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6913
Non-inhibitor0.7378
AMES ToxicityNon AMES toxic0.8284
CarcinogensNon-carcinogens0.9604
Fish ToxicityHigh FHMT0.9282
Tetrahymena Pyriformis ToxicityHigh TPT0.9474
Honey Bee ToxicityLow HBT0.5557
BiodegradationNot ready biodegradable0.9962
Acute Oral ToxicityIII0.6789
Carcinogenicity (Three-class)Non-required0.6460

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7010LogS
Caco-2 Permeability1.2264LogPapp, cm/s
Rat Acute Toxicity2.6612LD50, mol/kg
Fish Toxicity0.9440pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7341pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link