NP-MRD: Showing NP-Card for Deserpidine (NP0050857)

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Record Information

Version

2.0

Created at

2022-04-27 22:16:00 UTC

Updated at

2022-04-27 22:16:00 UTC

NP-MRD ID

NP0050857

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Deserpidine

Description

Deserpidine, also known as canescine or harmonyl, belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor. Deserpidine is a drug which is used for the treatment of hypertension. Deserpidine (INN) is an antihypertensive drug related to reserpine which occurs naturally in Rauvolfia spp. Deserpidine is found in Aspergillus malignus, Lithospermum canescens, Rauvolfia canescens, Rauvolfia cubana, Rauvolfia littoralis, Rauvolfia serpentina, Rauvolfia tetraphylla, Rauwolfia canescens, Rauwolfia nitida Jacq. and Tonduza longifolia. Deserpidine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

1089
  Mrv0541 02231215142D          

 45 50  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END

1089
  Mrv0541 02231215142D          

 45 50  0  0  1  0            999 V2000
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    5.4913    2.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819   -1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3799    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6774   -2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7372    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2531   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5448    0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8028   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9614   -2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1600    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390   -0.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    0.6457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  1 27  1  0  0  0  0
 19  2  1  1  0  0  0
  2 29  1  0  0  0  0
  3 24  1  0  0  0  0
  3 32  1  0  0  0  0
  4 24  2  0  0  0  0
  5 29  2  0  0  0  0
  6 37  1  0  0  0  0
  6 40  1  0  0  0  0
  7 38  1  0  0  0  0
  7 41  1  0  0  0  0
  8 39  1  0  0  0  0
  8 42  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 43  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 44  1  6  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  1  0  0  0
 15 20  1  0  0  0  0
 15 45  1  1  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 34  1  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0050857

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1

> <INCHI_KEY>
CVBMAZKKCSYWQR-WCGOZPBSSA-N

> <FORMULA>
C32H38N2O8

> <MOLECULAR_WEIGHT>
578.6527

> <EXACT_MASS>
578.262816202

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
62.5914431939015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.689167208333335

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.3749510832009

> <JCHEM_PKA_STRONGEST_BASIC>
7.571377467016942

> <JCHEM_POLAR_SURFACE_AREA>
108.55000000000001

> <JCHEM_REFRACTIVITY>
154.95529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deserpidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1089                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      14.328  -3.187   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      16.483  -0.794   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.641  -3.963   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.680  -2.156   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      17.028   1.818   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      21.487  -3.199   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      22.576   2.023   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.539  -0.903   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      10.726   3.259   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       6.949   1.538   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.734   0.236   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.808   1.428   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.168   0.581   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.226  -1.361   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.696   2.115   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.300   2.950   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.447   1.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.858  -1.721   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.976  -0.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.190   2.435   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.250   4.723   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.744   5.044   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.714   3.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.182  -2.493   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.183   3.895   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.711   2.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.833  -3.513   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.133   5.096   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.509   0.355   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.157   2.082   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.571   4.775   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.598  -5.096   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.080   3.258   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.017   0.041   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.043   1.189   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.498  -1.422   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.006  -1.737   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.550   0.874   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.032  -0.588   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.461  -4.348   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.095   3.485   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.565   0.246   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      10.899  -0.670   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      13.621   2.353   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.865   1.205   0.000  0.00  0.00           H+0
CONECT    1   18   27                                                       
CONECT    2   19   29                                                       
CONECT    3   24   32                                                       
CONECT    4   24                                                            
CONECT    5   29                                                            
CONECT    6   37   40                                                       
CONECT    7   38   41                                                       
CONECT    8   39   42                                                       
CONECT    9   15   16   21                                                  
CONECT   10   20   26                                                       
CONECT   11   12   13   14   43                                             
CONECT   12   11   16   17   44                                             
CONECT   13   11   15                                                       
CONECT   14   11   18   24                                                  
CONECT   15    9   13   20   45                                             
CONECT   16    9   12                                                       
CONECT   17   12   19                                                       
CONECT   18    1   14   19                                                  
CONECT   19    2   17   18                                                  
CONECT   20   10   15   23                                                  
CONECT   21    9   22                                                       
CONECT   22   21   23                                                       
CONECT   23   20   22   25                                                  
CONECT   24    3    4   14                                                  
CONECT   25   23   26   28                                                  
CONECT   26   10   25   30                                                  
CONECT   27    1                                                            
CONECT   28   25   31                                                       
CONECT   29    2    5   34                                                  
CONECT   30   26   33                                                       
CONECT   31   28   33                                                       
CONECT   32    3                                                            
CONECT   33   30   31                                                       
CONECT   34   29   35   36                                                  
CONECT   35   34   38                                                       
CONECT   36   34   37                                                       
CONECT   37    6   36   39                                                  
CONECT   38    7   35   39                                                  
CONECT   39    8   37   38                                                  
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   15                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
(3beta,16beta,17alpha,18beta,20alpha)-17-Methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester	ChEBI
11-Demethoxyreserpine	ChEBI
11-Desmethoxyreserpine	ChEBI
Canescine	ChEBI
Harmonyl	ChEBI
Raunormine	ChEBI
Recanescine	ChEBI
Halmonyl	Kegg
(3b,16b,17a,18b,20a)-17-Methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate methyl ester	Generator
(3b,16b,17a,18b,20a)-17-Methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester	Generator
(3beta,16beta,17alpha,18beta,20alpha)-17-Methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate methyl ester	Generator
(3Β,16β,17α,18β,20α)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate methyl ester	Generator
(3Β,16β,17α,18β,20α)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester	Generator
Deresperine	HMDB
Desepridine	HMDB
Deserpidin	HMDB
Deserpine	HMDB
Desmethoxyreserpine	HMDB

Chemical Formula

C₃₂H₃₈N₂O₈

Average Mass

578.6527 Da

Monoisotopic Mass

578.26282 Da

IUPAC Name

methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate

Traditional Name

deserpidine

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2

InChI Identifier

InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1

InChI Key

CVBMAZKKCSYWQR-WCGOZPBSSA-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
Aspergillus malignus	LOTUS Database	35616633
Lithospermum canescens	LOTUS Database	35616633
Rauvolfia canescens	Plant	KNApSAcK
Rauvolfia cubana	Plant	KNApSAcK
Rauvolfia littoralis	Plant	KNApSAcK
Rauvolfia serpentina	LOTUS Database	35616633
Rauvolfia tetraphylla	LOTUS Database	35616633
Rauwolfia canescens	Plant	KNApSAcK
Rauwolfia nitida Jacq.	Plant	KNApSAcK
Tonduza longifolia	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Yohimbine alkaloids

Sub Class

Not Available

Direct Parent

Yohimbine alkaloids

Alternative Parents

Substituents

Yohimbine
Corynanthean skeleton
Yohimbine alkaloid
Pyridoindole
Beta-carboline
Gallic acid or derivatives
P-methoxybenzoic acid or derivatives
M-methoxybenzoic acid or derivatives
Benzoate ester
3-alkylindole
Indole
Indole or derivatives
Benzoic acid or derivatives
Benzoyl
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Piperidine
Pyrrole
Methyl ester
Heteroaromatic compound
Tertiary aliphatic amine
Amino acid or derivatives
Tertiary amine
Carboxylic acid ester
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Azacycle
Dialkyl ether
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heteropentacyclic compound (CHEBI:27478 )
methyl ester (CHEBI:27478 )
benzoate ester (CHEBI:27478 )
alkaloid ester (CHEBI:27478 )
yohimban alkaloid (CHEBI:27478 )
Indole alkaloids (C06541 )

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	4.25	ALOGPS
logP	3.69	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	16.37	ChemAxon
pKa (Strongest Basic)	7.57	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.55 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	154.96 m³·mol⁻¹	ChemAxon
Polarizability	62.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon