NP-MRD: Showing NP-Card for laudanine (NP0212063)

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Record Information

Version

2.0

Created at

2022-09-05 10:36:12 UTC

Updated at

2022-09-05 10:36:12 UTC

NP-MRD ID

NP0212063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

laudanine

Description

(R)-Laudanidine, also known as tritopin or DL-laudanine, belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached (R)-Laudanidine is a very strong basic compound (based on its pKa). Outside of the human body, (R)-Laudanidine has been detected, but not quantified in, opium poppies. This could make (R)-laudanidine a potential biomarker for the consumption of these foods. laudanine is found in Croton celtidifolius, Cryptocarya amygdalina, Ocotea insularis, Papaver somniferum, Stephania viridiflavens and Xylopia parviflora. A benzyltetrahydroisoquinoline that is norlaudanosoline carrying four methyl substituents at positions N-1, O-6, O-7 and O-4'.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.4272   -3.0543    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096   -2.4632    1.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -1.4212    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -0.8996    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.1300   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    0.7048    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    1.7816    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    1.5560   -0.7197 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1208    0.6099   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -0.1267    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -1.0044    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -1.6894    2.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -1.5329    3.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -1.1353   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -2.0033   -0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468   -2.1929   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -0.3865   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.4638   -1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    1.3091   -2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    2.7177   -2.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    2.8480   -1.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    3.8681   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    0.1836    1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -0.8607    2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -1.3605    3.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287   -3.6225    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811   -3.6698    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -2.2115    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -1.3395   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    0.5551   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    2.5005   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    2.4463    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    1.2824   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.0237    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -0.4370    3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -1.8722    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -2.1246    3.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   -1.3824   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -2.2480   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839   -3.1496   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -0.4928   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    0.9555   -3.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    1.3458   -3.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    3.3483   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    3.1649   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    4.1448   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    3.5439   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    4.7915   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    0.5678    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -2.1150    3.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 24  2  0
 24 25  1  0
 24 23  1  0
 23  6  2  0
  6  7  1  0
  7  8  1  0
  8 21  1  0
 21 22  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  2  0
 17 14  1  0
 14 15  1  0
 15 16  1  0
 14 11  2  0
 11 12  1  0
 12 13  1  0
 11 10  1  0
 10  9  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  9  8  1  0
  9 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 25 50  1  0
 23 49  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  6
 22 46  1  0
 22 47  1  0
 22 48  1  0
 20 44  1  0
 20 45  1  0
 19 42  1  0
 19 43  1  0
 17 41  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 10 34  1  0
  5 30  1  0
  4 29  1  0
M  END


  Mrv0541 05061305052D          

 25 27  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 24 19  1  0  0  0  0
 25  4  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212063

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3

> <INCHI_KEY>
MPYHGNAJOKCMAQ-UHFFFAOYSA-N

> <FORMULA>
C20H25NO4

> <MOLECULAR_WEIGHT>
343.4168

> <EXACT_MASS>
343.178358293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.92369923340091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.1337083402344486

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.018452217949251

> <JCHEM_PKA_STRONGEST_BASIC>
8.272279750978452

> <JCHEM_POLAR_SURFACE_AREA>
51.16000000000001

> <JCHEM_REFRACTIVITY>
98.31859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
laudanine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    6   13                                                       
CONECT    6    5   18                                                       
CONECT    7    8   14                                                       
CONECT    8    7   21                                                       
CONECT    9   13   16                                                       
CONECT   10   13   17                                                       
CONECT   11   14   19                                                       
CONECT   12   15   20                                                       
CONECT   13    5    9   10                                                  
CONECT   14    7   11   15                                                  
CONECT   15   12   14   16                                                  
CONECT   16    9   15   21                                                  
CONECT   17   10   18   22                                                  
CONECT   18    6   17   23                                                  
CONECT   19   11   20   24                                                  
CONECT   20   12   19   25                                                  
CONECT   21    1    8   16                                                  
CONECT   22   17                                                            
CONECT   23    2   18                                                       
CONECT   24    3   19                                                       
CONECT   25    4   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
(-)-Laudanidine	HMDB
DL-Laudanine	HMDB
Tritopin	HMDB
Tritopine	HMDB

Chemical Formula

C₂₀H₂₅NO₄

Average Mass

343.4168 Da

Monoisotopic Mass

343.17836 Da

IUPAC Name

5-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol

Traditional Name

laudanine

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1

InChI Identifier

InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3

InChI Key

MPYHGNAJOKCMAQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Croton celtidifolius	LOTUS Database	35616633
Cryptocarya amygdalina	LOTUS Database	35616633
Ocotea insularis	LOTUS Database	35616633
Papaver somniferum	LOTUS Database	35616633
Stephania viridiflavens	LOTUS Database	35616633
Xylopia parviflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Methoxyphenol
Tetrahydroisoquinoline
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:76103 )
phenols (CHEBI:76103 )
benzylisoquinoline alkaloid (CHEBI:76103 )
benzyltetrahydroisoquinoline (CHEBI:76103 )
Isoquinoline alkaloids (C17592 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.19	ALOGPS
logP	3.13	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	10.02	ChemAxon
pKa (Strongest Basic)	8.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.32 m³·mol⁻¹	ChemAxon
Polarizability	37.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon