Thebacon (Predicted)

Basic Info

FADB-China IDP0965
Molecular NameThebacon
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4643
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8515
Similarity (based on MCS)0.1321
2D StructureNo image
SMILESCOc1ccc2c3c1OC1C(OC(C)=O)=CCC4C(C2)N(C)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+0.9918
Human Intestinal AbsorptionHIA+0.9932
Caco-2 PermeabilityCaco2+0.7891
P-glycoprotein SubstrateSubstrate0.8498
P-glycoprotein InhibitorInhibitor0.8737
Non-inhibitor0.8207
Renal Organic Cation TransporterInhibitor0.5297
Distribution
Subcellular localizationMitochondria0.4104
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8427
CYP450 2D6 SubstrateSubstrate0.6886
CYP450 3A4 SubstrateSubstrate0.8119
CYP450 1A2 InhibitorNon-inhibitor0.7900
CYP450 2C9 InhibitorNon-inhibitor0.8903
CYP450 2D6 InhibitorInhibitor0.6162
CYP450 2C19 InhibitorNon-inhibitor0.8443
CYP450 3A4 InhibitorNon-inhibitor0.7301
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7398
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8930
Non-inhibitor0.8581
AMES ToxicityNon AMES toxic0.7457
CarcinogensNon-carcinogens0.9386
Fish ToxicityHigh FHMT0.9614
Tetrahymena Pyriformis ToxicityHigh TPT0.9832
Honey Bee ToxicityHigh HBT0.5964
BiodegradationNot ready biodegradable0.9292
Acute Oral ToxicityIII0.5715
Carcinogenicity (Three-class)Non-required0.5982

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0136LogS
Caco-2 Permeability1.3452LogPapp, cm/s
Rat Acute Toxicity3.1088LD50, mol/kg
Fish Toxicity0.3140pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9703pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link