Sibutramine, Didesmethyl (Predicted)

Basic Info

FADB-China IDP2525
Molecular NameSibutramine, Didesmethyl
Basis for prediction Sibutramine
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)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+0.9781
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5883
P-glycoprotein SubstrateNon-substrate0.5419
P-glycoprotein InhibitorNon-inhibitor0.8622
Non-inhibitor0.8694
Renal Organic Cation TransporterNon-inhibitor0.7494
Distribution
Subcellular localizationLysosome0.7413
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8544
CYP450 2D6 SubstrateNon-substrate0.6430
CYP450 3A4 SubstrateSubstrate0.5325
CYP450 1A2 InhibitorNon-inhibitor0.5685
CYP450 2C9 InhibitorNon-inhibitor0.8690
CYP450 2D6 InhibitorNon-inhibitor0.5419
CYP450 2C19 InhibitorNon-inhibitor0.7209
CYP450 3A4 InhibitorNon-inhibitor0.9067
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6713
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9684
Non-inhibitor0.5108
AMES ToxicityNon AMES toxic0.7379
CarcinogensNon-carcinogens0.7406
Fish ToxicityHigh FHMT0.9946
Tetrahymena Pyriformis ToxicityHigh TPT0.9973
Honey Bee ToxicityLow HBT0.6453
BiodegradationNot ready biodegradable0.9712
Acute Oral ToxicityII0.5126
Carcinogenicity (Three-class)Non-required0.6652

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6399LogS
Caco-2 Permeability1.1744LogPapp, cm/s
Rat Acute Toxicity2.9105LD50, mol/kg
Fish Toxicity0.8966pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7375pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link