NP-MRD: Showing NP-Card for Arborinine (NP0051200)

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Record Information

Version

2.0

Created at

2022-04-27 22:36:18 UTC

Updated at

2022-04-27 22:36:18 UTC

NP-MRD ID

NP0051200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arborinine

Description

Arborinine belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Arborinine is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Arborinine has been detected, but not quantified in, herbs and spices. Arborinine is found in Acronychia haplophylla, Almeidea coerulia, Almeidea rubra, Araliopsis soyauxii, Araliopsis tabouensis, Citropsis articulata, Diphasia klaineana, Ertela trifolia, Erthela bahiensis, Esenbeckia litoralis, Euodia alata, Euodia xanthoxyloides, Evodia alata, Fagara leprieurii, Fagara macrophylla , Fagara rubescens, Glycosmis arborea, Glycosmis bilocularis, Glycosmis cochinchinensis, Glycosmis mauritiana, Glycosmis parva, Glycosmis pentaphylla , Melicope micrococca, Monnieria trifolia, Oricia renieri, Ravenia spectabilis, Ruta bracteosa, Ruta callus cultures, Ruta chalepensis L. , Ruta graveolens , Ruta macrophylla, Ruta montana , Sarcomelicope leiocarpa, Saussura nepalensis, Teclea boiviniana, Teclea borenensis, Teclea gerrardii, Teclea natalensis, Teclea trichocarpa, Vepris biloculares, Vepris bitoravina, Teclea nobilis , Vepris pilosa, Vepris trichocarpa, Zanthoxylulm rubescens, Zanthoxylum gilletii, Zanthoxylum gillettii , Zanthoxylum leprieurii , Zanthoxylum macrophylla, Zanthoxylum rubescens and Zanthoxylum simulans. This could make arborinine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.6815   -2.4353    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161   -1.0444    0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -0.3918    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -1.0957    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.4242    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    0.9713    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    1.6313    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937    3.0115    0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188    0.9855    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178    1.6736    0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    2.0704   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    1.7059    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    2.9548    0.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    1.0255    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    1.7480    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    1.0108   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -0.3478   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -1.0320   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312   -0.3481    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -1.0981    0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -2.5405   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -2.9109    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057   -2.6296   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -2.8643   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -2.1684    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    3.5518    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    1.9996   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241    3.0928   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619    1.3856   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    2.8254    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    1.5808   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442   -0.9377   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322   -2.1122   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -2.9125    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -2.8754   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -3.0558    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  9  2  0
  9 10  1  0
 10 11  1  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20  5  1  0
  5  4  2  0
  4  3  1  0
  5  6  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
  8 26  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 21 34  1  0
 21 35  1  0
 21 36  1  0
  4 25  1  0
M  END


  Mrv0541 05061305032D          

 21 23  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    5.0013    2.0625    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
    4.2868    2.4750    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17  1  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20 12  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(O)=C2C(=O)C3=CC=CC=C3N(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3

> <INCHI_KEY>
ATBZZQPALSPNMF-UHFFFAOYSA-N

> <FORMULA>
C16H15NO4

> <MOLECULAR_WEIGHT>
285.2946

> <EXACT_MASS>
285.100107973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.758501327149304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-2,3-dimethoxy-10-methyl-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.1540470253333335

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.60642147319382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0530702231113596

> <JCHEM_POLAR_SURFACE_AREA>
59.000000000000014

> <JCHEM_REFRACTIVITY>
78.86569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arborinine

> <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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8   11   12                                                       
CONECT    9    6   10   14                                                  
CONECT   10    7    9   17                                                  
CONECT   11    8   13   17                                                  
CONECT   12    8   16   20                                                  
CONECT   13   11   14   15                                                  
CONECT   14    9   13   18                                                  
CONECT   15   13   16   19                                                  
CONECT   16   12   15   21                                                  
CONECT   17    1   10   11                                                  
CONECT   18   14                                                            
CONECT   19   15                                                            
CONECT   20    2   12                                                       
CONECT   21    3   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Value	Source
1-Hydroxy-2,3-dimethoxy-10-methyl-9(10H)-acridinone	HMDB
1-Hydroxy-2,3-dimethoxy-10-methyl-9-acridanone	HMDB
9(10H)-Acridinone, 1-hydroxy-2,3-dimethoxy-10-methyl- (9ci)	HMDB
9-Acridanone, 1-hydroxy-2,3-dimethoxy-10-methyl- (8ci)	HMDB
Arborinin	HMDB
Arbornine	HMDB

Chemical Formula

C₁₆H₁₅NO₄

Average Mass

285.2946 Da

Monoisotopic Mass

285.10011 Da

IUPAC Name

1-hydroxy-2,3-dimethoxy-10-methyl-9,10-dihydroacridin-9-one

Traditional Name

arborinine

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(O)=C2C(=O)C3=CC=CC=C3N(C)C2=C1

InChI Identifier

InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3

InChI Key

ATBZZQPALSPNMF-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Acronychia haplophylla	Plant	KNApSAcK
Almeidea coerulia	Plant	KNApSAcK
Almeidea rubra	Plant	KNApSAcK
Araliopsis soyauxii	Plant	KNApSAcK
Araliopsis tabouensis	Plant	KNApSAcK
Citropsis articulata	LOTUS Database	35616633
Diphasia klaineana	Plant	KNApSAcK
Ertela trifolia	Plant	KNApSAcK
Erthela bahiensis	-	KNApSAcK
Esenbeckia litoralis	Plant	KNApSAcK
Euodia alata	Plant	KNApSAcK
Euodia xanthoxyloides	Plant	KNApSAcK
Evodia alata	Plant	KNApSAcK
Fagara leprieurii	Plant	KNApSAcK
Fagara macrophylla	Plant	KNApSAcK
Fagara rubescens	Plant	KNApSAcK
Glycosmis arborea	Plant	KNApSAcK
Glycosmis bilocularis	Plant	KNApSAcK
Glycosmis cochinchinensis	LOTUS Database	35616633
Glycosmis mauritiana	Plant	KNApSAcK
Glycosmis parva	Plant	KNApSAcK
Glycosmis pentaphylla	Plant	KNApSAcK
Melicope micrococca	Plant	KNApSAcK
Monnieria trifolia	Plant	KNApSAcK
Oricia renieri	Plant	KNApSAcK
Ravenia spectabilis	Plant	KNApSAcK
Ruta bracteosa	Plant	KNApSAcK
Ruta callus cultures	Plant	KNApSAcK
Ruta chalepensis	Plant	KNApSAcK
Ruta graveolens	Plant	KNApSAcK
Ruta macrophylla	Plant	KNApSAcK
Ruta montana	Plant	KNApSAcK
Sarcomelicope leiocarpa	Plant	KNApSAcK
Saussura nepalensis	-	KNApSAcK
Teclea boiviniana	Plant	KNApSAcK
Teclea borenensis	Plant	KNApSAcK
Teclea gerrardii	Plant	KNApSAcK
Teclea natalensis	Plant	KNApSAcK
Teclea trichocarpa	Plant	KNApSAcK
Vepris biloculares	Plant	KNApSAcK
Vepris bitoravina	Plant	KNApSAcK
Vepris nobilis	Plant	KNApSAcK
Vepris pilosa	Plant	KNApSAcK
Vepris trichocarpa	LOTUS Database	35616633
Zanthoxylulm rubescens	-	KNApSAcK
Zanthoxylum gilletii	LOTUS Database	35616633
Zanthoxylum gillettii	Plant	KNApSAcK
Zanthoxylum leprieurii	Plant	KNApSAcK
Zanthoxylum macrophylla	Plant	KNApSAcK
Zanthoxylum rubescens	LOTUS Database	35616633
Zanthoxylum simulans	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Dihydroquinolone
Dihydroquinoline
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Benzenoid
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Ether
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acridines (CHEBI:2804 )
Acridone alkaloids (C10643 )

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	2.61	ALOGPS
logP	3.15	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	10.61	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.87 m³·mol⁻¹	ChemAxon
Polarizability	29.76 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