Sibutramine (Predicted)

Basic Info

FADB-China IDP2526
Molecular NameSibutramine
Basis for prediction N-Didesmethylsibutramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7748
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8139
Similarity (based on MCS)0.8947
2D StructureNo image
SMILESCC(C)CC(N(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+0.9667
Human Intestinal AbsorptionHIA+0.9948
Caco-2 PermeabilityCaco2+0.6584
P-glycoprotein SubstrateNon-substrate0.5148
P-glycoprotein InhibitorNon-inhibitor0.7180
Inhibitor0.5071
Renal Organic Cation TransporterNon-inhibitor0.5805
Distribution
Subcellular localizationLysosome0.5055
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8056
CYP450 2D6 SubstrateNon-substrate0.9115
CYP450 3A4 SubstrateSubstrate0.6969
CYP450 1A2 InhibitorNon-inhibitor0.7059
CYP450 2C9 InhibitorNon-inhibitor0.9205
CYP450 2D6 InhibitorNon-inhibitor0.7540
CYP450 2C19 InhibitorNon-inhibitor0.7041
CYP450 3A4 InhibitorNon-inhibitor0.9690
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8292
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9065
Inhibitor0.7690
AMES ToxicityNon AMES toxic0.8370
CarcinogensNon-carcinogens0.5808
Fish ToxicityHigh FHMT0.9933
Tetrahymena Pyriformis ToxicityHigh TPT0.9937
Honey Bee ToxicityLow HBT0.6928
BiodegradationNot ready biodegradable0.9903
Acute Oral ToxicityII0.4845
Carcinogenicity (Three-class)Non-required0.6066

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9221LogS
Caco-2 Permeability1.2155LogPapp, cm/s
Rat Acute Toxicity2.9056LD50, mol/kg
Fish Toxicity0.6731pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1182pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link