Leucine - Reduced Carbonyl (Predicted)

Basic Info

FADB-China IDP2623
Molecular NameLeucine - Reduced Carbonyl
Basis for prediction 1,3-dimethylamylamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6842
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7879
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCC(C)CC(C)N
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+0.9565
Human Intestinal AbsorptionHIA+0.9928
Caco-2 PermeabilityCaco2+0.6372
P-glycoprotein SubstrateNon-substrate0.7851
P-glycoprotein InhibitorNon-inhibitor0.9050
Non-inhibitor0.9655
Renal Organic Cation TransporterNon-inhibitor0.8985
Distribution
Subcellular localizationLysosome0.8910
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8450
CYP450 2D6 SubstrateSubstrate0.6725
CYP450 3A4 SubstrateNon-substrate0.6874
CYP450 1A2 InhibitorNon-inhibitor0.8825
CYP450 2C9 InhibitorNon-inhibitor0.9591
CYP450 2D6 InhibitorNon-inhibitor0.5403
CYP450 2C19 InhibitorNon-inhibitor0.9452
CYP450 3A4 InhibitorNon-inhibitor0.9356
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9429
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9788
Non-inhibitor0.9152
AMES ToxicityNon AMES toxic0.9140
CarcinogensCarcinogens 0.5848
Fish ToxicityHigh FHMT0.5988
Tetrahymena Pyriformis ToxicityLow TPT0.8890
Honey Bee ToxicityHigh HBT0.6362
BiodegradationNot ready biodegradable0.6825
Acute Oral ToxicityII0.8123
Carcinogenicity (Three-class)Non-required0.5912

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3544LogS
Caco-2 Permeability1.1187LogPapp, cm/s
Rat Acute Toxicity2.5972LD50, mol/kg
Fish Toxicity1.7154pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1687pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link