NP-MRD: Showing NP-Card for 13-Demethylsanguinarine (NP0066983)

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Record Information

Version

2.0

Created at

2022-04-28 11:11:28 UTC

Updated at

2022-04-28 11:11:28 UTC

NP-MRD ID

NP0066983

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-Demethylsanguinarine

Description

Norsanguinarine, also known as 2,3, belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. Norsanguinarine is a strong basic compound (based on its pKa). Outside of the human body, norsanguinarine has been detected, but not quantified in, opium poppies. 13-Demethylsanguinarine is found in Argemone albiflora, Argemone mexicana, Chelidonium japonicum Thumb., Chelidonium majus, Coptis japonica, Corydalis balansae, Corydalis solida , Dactylicapnos torulosa, Eschscholzia californica, Fumaria indica, Fumaria indica (Haussk.) Pugsley , Fumaria vaillantii, Fumaria vaillantii Loisl. , Glaucium flavum, Glaucium flavum Cr.var.vestitum , Hylomecon japonica, Hypecoum procumbens L., Ichtyoselmis macrantha, Papaver rhoeas , Papaver somniferum L. , Pteridophyllum racemosum and Pteridophyllum racemosum Sieb.et Zuce.. This could make norsanguinarine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 40  0  0  0  0  0  0  0  0999 V2000
   -3.8700    0.3653   -1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    0.3701   -1.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    0.0738   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -0.2264    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -0.5195    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -0.5277    1.4302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -0.2440    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.2475    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -0.5573    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -0.5732    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -0.2827    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    0.0261   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0428   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    0.3394   -2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    0.3442   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    0.0587   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -0.3829    0.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9656   -1.1229    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -0.8407    2.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -0.2155    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5323    0.0734   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8825   -0.0025   -0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342   -0.0256    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231   -0.4759    1.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757    0.5926   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.6057   -2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -0.7479    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -0.7866    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    0.2538   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    0.5661   -2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031    0.5808   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -2.2209    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458   -0.8086    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1124    0.9689    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7141   -0.7408    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  2  0
  8  9  1  0
  9 10  2  0
 10 19  1  0
  8  7  1  0
  7 16  2  0
 16 15  1  0
 15 14  2  0
 16  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21  1  1  0
  1  2  2  0
 19 18  1  0
  6  7  1  0
 24 20  1  0
 10 11  1  0
  2  3  1  0
 14 13  1  0
 18 32  1  0
 18 33  1  0
 12 29  1  0
  9 28  1  0
 15 31  1  0
 14 30  1  0
  5 27  1  0
 23 34  1  0
 23 35  1  0
  1 25  1  0
  2 26  1  0
M  END


  Mrv1652309152018092D          

 24 29  0  0  0  0            999 V2000
 9998.5796 9999.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5796 9998.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2910 9999.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2910 9998.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0055 9998.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7200 9998.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.718110001.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003710000.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0037 9999.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7181 9999.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.858310000.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.143910001.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.429410000.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4293 9999.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1438 9999.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8584 9999.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0806 9999.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5957 9998.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0806 9998.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8652 9998.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8652 9999.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.471510001.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.136010001.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.315510001.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  6 10  1  0  0  0  0
  9  3  1  0  0  0  0
 10 14  1  0  0  0  0
 13  7  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  2  0  0  0  0
 20  2  2  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 22 23  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0066983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1OC2=CC3=C(C=C2O1)C1=C(C=C3)C2=C(C=N1)C1=C(OCO1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H11NO4/c1-2-12-11-3-4-15-19(24-9-21-15)14(11)7-20-18(12)13-6-17-16(5-10(1)13)22-8-23-17/h1-7H,8-9H2

> <INCHI_KEY>
CNXVDVMAYXLWPD-UHFFFAOYSA-N

> <FORMULA>
C19H11NO4

> <MOLECULAR_WEIGHT>
317.2949

> <EXACT_MASS>
317.068807845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
33.16821750917947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.35632092

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.48913261823956

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
84.4135

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-20         0                                  
HETATM    1  C   UNK     0    8664.0158666.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8664.0158663.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.3438665.497   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8665.3438663.958   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8666.6778663.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8668.0118663.958   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8668.0078668.592   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8666.6748667.822   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8666.6748666.282   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8668.0078665.512   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8672.0028667.824   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8670.6698668.594   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8669.3358667.824   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8669.3358666.284   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8670.6688665.514   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8672.0028666.284   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8661.2178665.974   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    8660.3128664.728   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8661.2178663.482   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8662.6828663.958   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8662.6828665.498   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8673.1478668.854   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0    8672.5218670.261   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8670.9898670.100   0.000  0.00  0.00           O+0
CONECT    1    3   21                                                       
CONECT    2    4   20                                                       
CONECT    3    4    1    9                                                  
CONECT    4    3    5    2                                                  
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8   13                                                       
CONECT    8    7    9                                                       
CONECT    9   10    8    3                                                  
CONECT   10    9    6   14                                                  
CONECT   11   12   16   22                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13   15   10                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   18   21                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   21   19    2                                                  
CONECT   21   20   17    1                                                  
CONECT   22   23   11                                                       
CONECT   23   24   22                                                       
CONECT   24   23   12                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   58    0
END

View in JSmol

Synonyms

Value	Source
(1,3)Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-I)phenanthridine	HMDB
1,3-Dioxolo(I)(1,3)dioxolo(4,5)benzo(1,2-c)phenanthridine	HMDB
1,3-Dioxolo[I][1,3]dioxolo[4,5]benzo[1,2-c]phenanthridine	HMDB
13-Demethyl-sanguinarine	HMDB
2,3	HMDB
7,8-Bis(methylenedioxy)benzo[c]phenanthridine	HMDB
Dihydrosanguinarine	HMDB
[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-I]phenanthridine	HMDB
Norsanguinarine	MeSH
13-Demethylsanguinarine	HMDB
Demethylsanguinarine	HMDB
N-Norsanguinarine	HMDB

Chemical Formula

C₁₉H₁₁NO₄

Average Mass

317.2949 Da

Monoisotopic Mass

317.06881 Da

IUPAC Name

5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene

Traditional Name

5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene

CAS Registry Number

Not Available

SMILES

C1OC2=CC3=C(C=C2O1)C1=C(C=C3)C2=C(C=N1)C1=C(OCO1)C=C2

InChI Identifier

InChI=1S/C19H11NO4/c1-2-12-11-3-4-15-19(24-9-21-15)14(11)7-20-18(12)13-6-17-16(5-10(1)13)22-8-23-17/h1-7H,8-9H2

InChI Key

CNXVDVMAYXLWPD-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
Argemone albiflora	LOTUS Database	35616633
Argemone mexicana	LOTUS Database	35616633
Chelidonium japonicum Thumb.	Plant	KNApSAcK
Chelidonium majus	LOTUS Database	35616633
Coptis japonica	LOTUS Database	35616633
Corydalis balansae	LOTUS Database	35616633
Corydalis solida	Plant	KNApSAcK
Dactylicapnos torulosa	Plant	KNApSAcK
Eschscholzia californica	LOTUS Database	35616633
Fumaria indica	LOTUS Database	35616633
Fumaria indica (Haussk.) Pugsley	Plant	KNApSAcK
Fumaria vaillantii	LOTUS Database	35616633
Fumaria vaillantii Loisl.	Plant	KNApSAcK
Glaucium flavum	LOTUS Database	35616633
Glaucium flavum Cr.var.vestitum	Plant	KNApSAcK
Hylomecon japonica	LOTUS Database	35616633
Hypecoum procumbens	Plant	KNApSAcK
Ichtyoselmis macrantha	LOTUS Database	35616633
Papaver rhoeas	Plant	KNApSAcK
Papaver somniferum	Plant	KNApSAcK
Pteridophyllum racemosum	LOTUS Database	35616633
Pteridophyllum racemosum Sieb.et Zuce.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Phenanthridines and derivatives

Alternative Parents

Substituents

Phenanthridine
Isoquinoline
Naphthalene
Benzodioxole
Pyridine
Benzenoid
Heteroaromatic compound
Azacycle
Acetal
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.61	ALOGPS
logP	3.36	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	4.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.81 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	84.41 m³·mol⁻¹	ChemAxon
Polarizability	33.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon