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                            Chemical Structure| 145166-06-9
                            
                            Chemical Structure| 145166-06-9
                            
                            
    
                                Structure of 145166-06-9
                                
                            
    
                            
                        
    
    					
    
    						
    					
    
    				
    
    				
    
    					
    
    					
    
    					
    
    						
    
                                Chemical Structure| 145166-06-9
                            
    
    						
    
                                
                            
    
    					
    
    				
    
                    
                    
                    
    			
    
                
    
                    
                
    
                
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    CAS No.: 145166-06-9
    
                        
                        
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    Product Details of [ 145166-06-9 ]
     
        			
    
        				
        				
                            
        					
    CAS No. :145166-06-9
    
                            
                            
        					
    Formula :
                                
                                    C11H21NO3
                                
                            
    
                            
                            
        					
    M.W : 
                                
                                    215.29  
                                
                            
    
                            
                            
        					
    SMILES Code : 
                                O=C(OC(C)(C)C)N[C@@H]1[C@@H](O)CCCC1
                            
    
                            
                            
                            
        					
    MDL No. :MFCD11042330
    
                            
                            
                            
        					
    InChI Key :XVROWZPERFUOCE-IUCAKERBSA-N
    
                            
                            
        					
    Pubchem ID :10013520
    
                            
                            
        			
    
        			
        			
        			
    Safety of [ 145166-06-9 ]
    
        			
    
        				
        				
        					
                            
    GHS Pictogram:
                                
                                
                                    
                                
                                
                            
    
                            
                            
        					
    Signal Word:Warning
    
                            
                            
        					
    Hazard Statements:H302-H315-H319-H335
    
                            
                            
                            
    Precautionary Statements:P261-P305+P351+P338
    
        					
                            
                            
                            
        				    
        			
    
        			
                    

        			
                    

        			
                    
        			
                    
        			
                    
        			
                    
        			
        			
    Computational Chemistry of [ 145166-06-9 ] Show Less
    
        			
    
                        
    
                            
    
                                
    Physicochemical Properties
    
                                
                                
    
                                    
                                    
                                        
    
                                            Num. heavy atoms 
                                            15
                                        
     
                                        
    
                                            Num. arom. heavy atoms 
                                            0
                                        
     
                                        
    
                                            Fraction Csp3 
                                            0.91
                                        
     
                                        
    
                                            Num. rotatable bonds 
                                            4
                                        
    
                                        
    
                                            Num. H-bond acceptors 
                                            3.0
                                        
    
                                        
    
                                            Num. H-bond donors 
                                            2.0
                                        
    
                                        
    
                                            Molar Refractivity 
                                            58.55
                                        
    
                                        
    
                                            TPSA ?
    Topological Polar Surface Area: Calculated from 
     Ertl P. et al. 2000 J. Med. Chem. 
    		
                                            58.56 ?2
                                        
    
                                        
                                
    
                            
    
                            
    
                                
    Lipophilicity
    
                                
    
                                    
                                    
                                        
    
                                            Log Po/w (iLOGP)?
    iLOGP: in-house physics-based method implemented from 
     Daina A et al. 2014 J. Chem. Inf. Model. 
    		
                                            2.64
                                        
    
                                        
    
                                            Log Po/w (XLOGP3)?
    XLOGP3: Atomistic and knowledge-based method calculated by 
     XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry 
    		
                                            1.58
                                        
    
                                        
    
                                            Log Po/w (WLOGP)?
    WLOGP: Atomistic method implemented from 
     Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model. 
    		
                                            1.81
                                        
    
                                        
    
                                            Log Po/w (MLOGP)?
    MLOGP: Topological method implemented from 
     Moriguchi I. et al. 1992 Chem. Pharm. Bull. 
     Moriguchi I. et al. 1994 Chem. Pharm. Bull. 
     Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev. 
    		
                                            1.15
                                        
    
                                        
    
                                            Log Po/w (SILICOS-IT)?
    SILICOS-IT: Hybrid fragmental/topological method calculated by 
     FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com 
    		
                                            0.88
                                        
    
                                        
    
                                            Consensus Log Po/w?
    Consensus Log Po/w: Average of all five predictions 
    		
                                            1.61
                                        
    
                                        
                                
    
                            
    
                        
    
                        
    
                            
    
                                
    Water Solubility
    
                                
    
                                    
                                    
                                        
    
                                            Log S (ESOL):?
    ESOL: Topological method implemented from 
     Delaney JS. 2004 J. Chem. Inf. Model. 
    		
                                            -1.91
                                        
    
                                        
    
                                            Solubility
                                            2.67 mg/ml ; 0.0124 mol/l
                                        
    
                                        
    
                                            Class?
    Solubility class: Log S scale 
    Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly 
    		
                                            Very soluble
                                        
    
                                        
    
                                            Log S (Ali)?
    Ali: Topological method implemented from 
     Ali J. et al. 2012 J. Chem. Inf. Model. 
    		
                                            -2.42
                                        
    
                                        
    
                                            Solubility
                                            0.818 mg/ml ; 0.0038 mol/l
                                        
    
                                        
    
                                            Class?
    Solubility class: Log S scale 
    Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly 
    		
                                            Soluble
                                        
    
                                        
    
                                            Log S (SILICOS-IT)?
    SILICOS-IT: Fragmental method calculated by 
     FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com 
    		
                                            -1.47
                                        
    
                                        
    
                                            Solubility
                                            7.29 mg/ml ; 0.0339 mol/l
                                        
    
                                        
    
                                            Class?
    Solubility class: Log S scale 
    Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly 
    		
                                            Soluble
                                        
    
                                        
                                
    
                            
    
                            
    
                                
    Pharmacokinetics
    
                                
    
                                    
                                    
                                        
    
                                            GI absorption?
    Gatrointestinal absorption: according to the white of the BOILED-Egg
    		
                                            High
                                        
    
                                        
    
                                            BBB permeant?
    BBB permeation: according to the yolk of the BOILED-Egg
    		
                                            Yes
                                        
    
                                        
    
                                            P-gp substrate?
    P-glycoprotein substrate: SVM model built on 1033 molecules (training set) 
     and tested on 415 molecules (test set) 
    10-fold CV: ACC=0.72 / AUC=0.77
     External: ACC=0.88 / AUC=0.94
    		
                                            No
                                        
    
                                        
    
                                            CYP1A2 inhibitor?
    Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
    and tested on 3000 molecules (test set) 
    10-fold CV: ACC=0.83 / AUC=0.90
     External: ACC=0.84 / AUC=0.91
    		
                                            No
                                        
    
                                        
    
                                            CYP2C19 inhibitor?
    Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
    and tested on 3000 molecules (test set) 
    10-fold CV: ACC=0.80 / AUC=0.86 
     External: ACC=0.80 / AUC=0.87
    		
                                            No
                                        
    
                                        
    
                                            CYP2C9 inhibitor?
    Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
    and tested on 2075 molecules (test set) 
    10-fold CV: ACC=0.78 / AUC=0.85 
     External: ACC=0.71 / AUC=0.81
    		
                                            No
                                        
    
                                        
    
                                            CYP2D6 inhibitor?
    Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
    and tested on 1068 molecules (test set) 
    10-fold CV: ACC=0.79 / AUC=0.85
     External: ACC=0.81 / AUC=0.87
    		
                                            No
                                        
    
                                        
    
                                            CYP3A4 inhibitor?
    Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
    and tested on 2579 molecules (test set) 
    10-fold CV: ACC=0.77 / AUC=0.85
     External: ACC=0.78 / AUC=0.86
    		
                                            No
                                        
    
                                        
    
                                            Log Kp (skin permeation)?
    Skin permeation: QSPR model implemented from 
     Potts RO and Guy RH. 1992 Pharm. Res. 
    		
                                            -6.49 cm/s
                                        
    
                                        
                                
    
                            
    
                        
    
                        
    
                            
    
                                
    Druglikeness
    
                                
    
                                    
                                    
                                        
    
                                            Lipinski?
    Lipinski (Pfizer) filter: implemented from 
     Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. 
    MW ≤ 500
    MLOGP ≤ 4.15
    N or O ≤ 10
    NH or OH ≤ 5
    		
                                            0.0
                                        
    
                                        
    
                                            Ghose?
    Ghose filter: implemented from 
     Ghose AK. et al. 1999 J. Comb. Chem. 
    160 ≤ MW ≤ 480
    -0.4 ≤ WLOGP ≤ 5.6
    40 ≤ MR ≤ 130
    20 ≤ atoms ≤ 70
    		
                                            None
                                        
    
                                        
    
                                            Veber?
    Veber (GSK) filter: implemented from 
     Veber DF. et al. 2002 J. Med. Chem. 
    Rotatable bonds ≤ 10
    TPSA ≤ 140
    		
                                            0.0
                                        
    
                                        
    
                                            Egan?
    Egan (Pharmacia) filter: implemented from 
     Egan WJ. et al. 2000 J. Med. Chem. 
    WLOGP ≤ 5.88
    TPSA ≤ 131.6
    		
                                            0.0
                                        
    
                                        
    
                                            Muegge?
    Muegge (Bayer) filter: implemented from 
     Muegge I. et al. 2001 J. Med. Chem. 
    200 ≤ MW ≤ 600
    -2 ≤ XLOGP ≤ 5
    TPSA ≤ 150
    Num. rings ≤ 7
    Num. carbon > 4
    Num. heteroatoms > 1
    Num. rotatable bonds  ≤ 15
    H-bond acc. ≤ 10
    H-bond don. ≤ 5
    		
                                            0.0
                                        
    
                                        
    
                                            Bioavailability Score?
    Abbott Bioavailability Score: Probability of F > 10% in rat 
     implemented from 
     Martin YC. 2005 J. Med. Chem. 
    		
                                            0.55
                                        
    
                                        
                                
    
                            
    
                            
    
                                
    Medicinal Chemistry
    
                                
    
                                    
                                    
                                        
    
                                            PAINS?
    Pan Assay Interference Structures: implemented from 
     Baell JB. & Holloway GA. 2010 J. Med. Chem. 
    		
                                            0.0 alert
                                        
    
                                        
    
                                            Brenk?
    Structural Alert: implemented from 
     Brenk R. et al. 2008 ChemMedChem 
    		
                                            0.0 alert: heavy_metal
                                        
    
                                        
    
                                            Leadlikeness?
    Leadlikeness: implemented from 
     Teague SJ. 1999 Angew. Chem. Int. Ed.
     250 ≤ MW ≤ 350
    XLOGP ≤ 3.5
    Num. rotatable bonds  ≤ 7
    		
                                            No; 1 violation:MW<1.0
                                        
    
                                        
    
                                            Synthetic accessibility?
    Synthetic accessibility score:  from 1 (very easy) to 10 (very difficult)
    based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
    trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)
    		
                                            3.05
                                        
    
                                        
                                
    
                            
    
                        
    
                    
    
                    
        			
        			

        			
     
    
        		
    
        		
                
                
        		
                
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