MUTAGENICITY TA98
Mutagenicity TA98, lnR (revertrant per nanomole).

  Data taken from:
  Ref 1.   Gordon G. Cash, Brian Anderson, Kelly Mayo, Suzanne Bogaczyk, Jay Tunkel, Predicting genotoxicity of aromatic and heteroaromatic amines using electrotopological state indices. // Mutation Research 585 (2005) 170–183.

CORAL calculations described in:
  Ref 2.   A.A. Toropov, A.P. Toropova, S.E. Martyanov, E. Benfenati, G.Gini, D. Leszczynska, J. Leszczynski,  Comparison of SMILES and molecular graphs as the representation of the molecular structure for QSAR analysis for mutagenic potential of polyaromatic amines. // Chemometrics and Intelligent Laboratory Systems 109 (2011) 94–100


 























Mutagenicity (revertrant/nmol, lnR): comparison of prediction by CORAL[2] and described in the literature [1] .

 

SMILES             

lnR  Expr

CORAL[2]     Calc

[1] Calc

 CAS No

#

Nc1cccc2ncccc12                                  

-2.000

-1.696

-0.68

 611-34-7

#

Nc1ccc2ccccc2c1                                   

-0.670

-1.206

-1.10

 91-59-8

#

Nc1cc2c3ccccc3Cc2cc1                             

0.890

1.484

1.46

 6344-66-7

#

Nc1ccc2c3ccc(N)cc3Cc2c1                          

0.480

1.528

1.92

 525-64-4

#

Nc1ccc(cc1)c2ccccc2                               

-0.140

-0.719

-0.76

 92-67-1

#

Nc1ccc(C)cc1OC                                   

-1.960

-2.683

-2.12

 16452-01-0

#

Nc1ccc(cc1O)[N+]([O-])=O                         

-2.520

-2.131

-2.58

 121-88-0

#

Nc3cccc2c3ccc1ccccc12                             

2.380

1.595

0.99

 4176-53-8

#

Nc1ccc2nc3ccccc3nc2c1                            

0.550

0.614

0.57

 2876-23-5

#

CC(C)c1ccc(N)cc1N                                

-3.000

-2.902

-3.19

 

#

Cc1cc(ccc1N)c2ccc(N)c(C)c2                       

0.010

-0.564

-0.14

 119-93-7

#

Nc4ccc3cccc2c1ccccc1c4c23                        

3.350

2.698

3.32

 13177-25-8

#

Nc1ccc(Cl)cc1                                    

-2.520

-1.706

-2.58

 106-47-8

#

Nc1cc(ccc1)c2cc(N)ccc2                           

-1.300

-0.675

-0.71

 2050-89-7

#

Clc1cc(N)cc(Cl)c1N                               

-0.690

-1.214

-1.28

 609-20-1

#

Nc1cc2nc3cc(N)ccc3nc2cc1                         

1.120

0.658

0.89

 7704-40-7

#

Nc1ccc(OC)cc1C                                   

-3.000

-2.683

-3.19

 102-50-1

#

Nc1cc(ccc1)c2ccccc2[N+]([O-])=O                  

-1.300

-0.696

-0.71

 96187-18-7

#

Nc2ccccc2c1ccc(N)cc1                             

-0.920

-1.315

-0.42

 492-17-1

#

Nc2cccc1nc3cccc(N)c3nc12                         

0.040

0.658

0.54

 102877-14-5

#

Nc3ccc4c2cccc1cccc(c12)c4c3                      

3.800

3.338

3.46

 5869-25-0

#

[O-][N+](=O)c1c2ccccc2ccc1N                      

-1.170

-1.183

-0.89

 606-57-5

#

Nc1ccc(cc1)c2ccc(N)cc2                           

-0.390

-0.675

-2.52

 92-87-5

#

Nc1ccc(cc1)c2ccc(cc2)[N+]([O-])=O 

1.040

-0.056

0.02

 1211-40-1

#

Nc2cccc1nc3ccccc3nc12                            

-0.010

0.614

0.35

 2876-22-4

#

Nc1ccc(Cl)cc1[N+]([O-])=O                        

-2.220

-1.682

-2.61

 89-63-4

#

Nc1cc2c3ccccc3Nc2cc1                             

-0.480

1.152

-0.47

 6377-12-4

#

Nc4ccc1ccc2cccc3ccc4c1c23                        

1.430

2.698

3.29

 1606-67-3