Sibutramine, Desmethyl (Predicted)

Basic Info

FADB-China IDP2524
Molecular NameSibutramine, Desmethyl
Basis for prediction Sibutramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7719
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9283
Similarity (based on MCS)0.9474
2D StructureNo image
SMILESCNC(CC(C)C)C1(c2ccc(Cl)cc2)CCC1
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+0.9803
Human Intestinal AbsorptionHIA+0.9964
Caco-2 PermeabilityCaco2+0.5974
P-glycoprotein SubstrateSubstrate0.5349
P-glycoprotein InhibitorNon-inhibitor0.7647
Non-inhibitor0.5983
Renal Organic Cation TransporterNon-inhibitor0.6959
Distribution
Subcellular localizationLysosome0.6373
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8062
CYP450 2D6 SubstrateNon-substrate0.6523
CYP450 3A4 SubstrateSubstrate0.6450
CYP450 1A2 InhibitorNon-inhibitor0.7206
CYP450 2C9 InhibitorNon-inhibitor0.8905
CYP450 2D6 InhibitorNon-inhibitor0.6097
CYP450 2C19 InhibitorNon-inhibitor0.6984
CYP450 3A4 InhibitorNon-inhibitor0.9323
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6499
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9558
Inhibitor0.6942
AMES ToxicityNon AMES toxic0.7938
CarcinogensNon-carcinogens0.8061
Fish ToxicityHigh FHMT0.9974
Tetrahymena Pyriformis ToxicityHigh TPT0.9997
Honey Bee ToxicityLow HBT0.6230
BiodegradationNot ready biodegradable0.9803
Acute Oral ToxicityII0.4403
Carcinogenicity (Three-class)Non-required0.6797

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1316LogS
Caco-2 Permeability1.3622LogPapp, cm/s
Rat Acute Toxicity2.7587LD50, mol/kg
Fish Toxicity0.5682pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1738pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link