Sibutramine hydrochloride (Predicted)

Basic Info

FADB-China IDP0125
Molecular NameSibutramine hydrochloride
Basis for prediction Sibutramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9831
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9500
2D StructureNo image
SMILESCC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl
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 ToxCast & Tox21 Chemicals
PubChem LinkURL Link