NP-MRD: Showing NP-Card for 19-Nor-5-androstenediol (NP0087183)

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Record Information

Version

2.0

Created at

2022-05-11 16:42:26 UTC

Updated at

2022-05-11 16:42:26 UTC

NP-MRD ID

NP0087183

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-Nor-5-androstenediol

Description

19-Nor-5-androstenediol, also known as D5-estrene-3b,17b-diol, belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Thus, 19-nor-5-androstenediol is considered to be a steroid lipid molecule. It is an androgen prohormone of nandrolone and of other 19-norandrostanes.19-Nor-5-androstenediol, 19-nor-5-androstenedione, and other 19-norandrostane prohormones were considered to be nutritional supplements and were sold over-the-counter in the United States as a result of the Dietary Supplement Health and Education Act of 1994 (DSHEA). 19-Nor-5-androstenediol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. In 2004, they became controlled substances in the U.S. As a result of the Anabolic Steroid Control Act of 2004. However, they were banned from sports in 1999 by the International Olympic Committee (IOC) and are currently on the World Anti-Doping Agency (WADA) list of prohibited substances.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.6384   -1.4659    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -0.5476   -0.7385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3951   -1.1023   -1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -1.4488   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -0.2190   -0.3299 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5851   -0.4672    0.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5921   -1.4793    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -0.8708   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    0.2250    0.0740 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7304   -0.1735    0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    0.8020    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    0.8155    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.9399    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    2.0117    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.6523    0.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8185    0.8060   -0.2687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9545    1.2483    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    0.8995   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -0.1050   -1.3062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5884   -1.1241   -1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -1.4508    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -1.2255    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -2.4962   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -2.0278   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -0.3347   -2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -1.8783   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -2.1474   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    0.4135   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -0.8473    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -2.3020   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -1.9270    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -0.5605   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -1.6983   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780    1.0735   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400    0.5865    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    0.1746    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    1.8392    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.9037    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    2.5814   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    2.6148    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    0.2288    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    1.4526   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    0.6159    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    2.3270    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860    1.8568   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9676    0.4562    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    0.4720   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9982   -1.0974   -2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19  2  1  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 15  5  1  0
 15 16  1  0
 12  6  1  0
 16 42  1  6
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  6 29  1  1
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  6
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  1
M  END


  Mrv0541 02231219572D          

 24 27  0  0  1  0            999 V2000
   24.6626  -11.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1769  -14.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6257  -13.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6257  -12.2304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9113  -13.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1970  -13.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9113  -11.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4062  -11.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1970  -12.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4062  -13.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4463  -13.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8878  -12.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9246  -14.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6031  -11.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4396  -14.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6817  -13.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1838  -14.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6680  -14.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8998  -13.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8929  -14.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9705  -13.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3636  -13.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7816  -12.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4598  -12.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
 20  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  6  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  1  0  0  0
 13 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087183

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](O)CC3=CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-17,19-20H,3-10H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1

> <INCHI_KEY>
VVUQRXPUVKXAIO-XFUVECHXSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.4137

> <EXACT_MASS>
276.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.33529425093513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-diol

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.4981302296666668

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377698803650205

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.22693865327216

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7654641939741446

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
81.00609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estr-5-ene-3b,17b-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      46.037 -20.897   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.797 -27.530   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      44.101 -24.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      44.101 -22.830   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.768 -25.140   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      41.434 -24.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.768 -22.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.558 -22.361   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.434 -22.830   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.558 -24.839   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.033 -25.151   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.457 -23.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.793 -26.744   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.059 -21.585   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.021 -26.754   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.606 -24.282   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.410 -27.556   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.580 -27.601   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.146 -25.095   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.133 -26.766   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      44.745 -25.419   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      43.612 -26.080   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      42.526 -23.716   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      40.058 -23.842   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2   20                                                            
CONECT    3    4    5   10   21                                             
CONECT    4    3    7    8   14                                             
CONECT    5    3    6   13   22                                             
CONECT    6    5    9   11   23                                             
CONECT    7    4    9                                                       
CONECT    8    1    4   12                                                  
CONECT    9    6    7                                                       
CONECT   10    3   12                                                       
CONECT   11    6   15   16   24                                             
CONECT   12    8   10                                                       
CONECT   13    5   17                                                       
CONECT   14    4                                                            
CONECT   15   11   17   18                                                  
CONECT   16   11   19                                                       
CONECT   17   13   15                                                       
CONECT   18   15   20                                                       
CONECT   19   16   20                                                       
CONECT   20    2   18   19                                                  
CONECT   21    3                                                            
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24   11                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Value	Source
(3b,17b)-Estr-5-ene-3,17-diol	HMDB
19-Nor-5-androstene-3b,17b-diol	HMDB
D5-Estrene-3b,17b-diol	HMDB
Estr-5-ene-3b,17b-diol	HMDB

Chemical Formula

C₁₈H₂₈O₂

Average Mass

276.4137 Da

Monoisotopic Mass

276.20893 Da

IUPAC Name

(1S,2R,5S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-diol

Traditional Name

estr-5-ene-3b,17b-diol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](O)CC3=CC[C@@]21[H]

InChI Identifier

InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-17,19-20H,3-10H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1

InChI Key

VVUQRXPUVKXAIO-XFUVECHXSA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
17-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C18 steroids (estrogens) and derivatives (LMST02010050 )

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	3.06	ALOGPS
logP	2.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	18.23	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	81.01 m³·mol⁻¹	ChemAxon
Polarizability	33.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon