NP-MRD: Showing NP-Card for (S)-3-Hydroxy-N-methylcoclaurine (NP0087680)

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Record Information

Version

2.0

Created at

2022-05-11 16:56:43 UTC

Updated at

2022-05-11 16:56:43 UTC

NP-MRD ID

NP0087680

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S)-3-Hydroxy-N-methylcoclaurine

Description

(S)-3-Hydroxy-N-methylcoclaurine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached (S)-3-Hydroxy-N-methylcoclaurine is a very strong basic compound (based on its pKa) (S)-3-Hydroxy-N-methylcoclaurine exists in all living organisms, ranging from bacteria to humans. (S)-3-Hydroxy-N-methylcoclaurine is found in Aristolochia gigantea, Clematis parviloba, Delphinium pentagynum, Macleaya cordata, Romneya coulteri and Xylopia parviflora. An isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.3000    0.8070   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368    1.2126   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    0.9169   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    0.1870    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -0.0992    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610    0.3537   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715    1.0833   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724    1.3640   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    2.0949   -2.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    0.0326    0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0986    0.3976   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    0.1759   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -0.9247   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -1.1684   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -0.2801   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563   -0.5225   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    0.8323    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    1.7190    0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.0491    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -1.2660    0.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -1.8674    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.2193    2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -0.9016    1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1694    0.8739   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    1.3869    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227   -0.2898   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -0.1611    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    1.4649   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521    2.3497   -3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787    0.7388    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    1.5330   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.0154   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -1.6195   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270   -2.0489   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   -1.3414   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553    2.5351    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714    1.9223    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -2.4727    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -1.1969    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -2.6476    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -0.5087    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -2.2402    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -0.4066    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -1.8634    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 19  2  0
 19 17  1  0
 17 18  1  0
 17 15  2  0
 15 16  1  0
 15 14  1  0
 14 13  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23  5  1  0
  5  4  2  0
  4  3  1  0
  5  6  1  0
 13 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  9 29  1  0
  7 28  1  0
 10 30  1  1
 11 31  1  0
 11 32  1  0
 19 37  1  0
 18 36  1  0
 16 35  1  0
 14 34  1  0
 13 33  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
  4 27  1  0
M  END


  Mrv0541 02231220562D          

 23 25  0  0  1  0            999 V2000
   14.7263   -4.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7263   -5.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9980   -9.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4364   -8.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3548   -5.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6072   -5.9309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8698   -5.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3548   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6072   -4.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8698   -4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5977   -6.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0677   -5.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1553   -5.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3074   -7.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1553   -4.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4408   -5.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4408   -4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2979   -8.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0266   -6.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0076   -8.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7363   -7.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7267   -8.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7263   -3.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  1  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087680

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2[C@H](CC3=CC(O)=C(O)C=C3)N(C)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1

> <INCHI_KEY>
DAUPWJBRVZCBQB-AWEZNQCLSA-N

> <FORMULA>
C18H21NO4

> <MOLECULAR_WEIGHT>
315.3636

> <EXACT_MASS>
315.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.2424895801051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.7605392315915744

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.207726906863593

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.221329007512917

> <JCHEM_PKA_STRONGEST_BASIC>
10.90375107586416

> <JCHEM_POLAR_SURFACE_AREA>
73.16

> <JCHEM_REFRACTIVITY>
89.35400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-benzene-1,2-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      27.489  -7.937   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      27.489 -11.017   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.463 -17.261   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      38.148 -15.752   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      34.262 -10.280   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      32.867 -11.071   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.490 -10.247   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.262  -8.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.867  -7.884   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.490  -8.707   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.849 -12.611   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.593 -11.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.157 -11.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.174 -13.396   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.157  -7.937   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.823 -10.247   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.823  -8.707   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.156 -14.936   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.516 -12.642   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.481 -15.722   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.841 -13.427   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.823 -14.967   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.489  -6.397   0.000  0.00  0.00           C+0
CONECT    1   17   23                                                       
CONECT    2   16                                                            
CONECT    3   20                                                            
CONECT    4   22                                                            
CONECT    5    6    8   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6   10   13                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11    6   14                                                       
CONECT   12    5                                                            
CONECT   13    7   16                                                       
CONECT   14   11   18   19                                                  
CONECT   15   10   17                                                       
CONECT   16    2   13   17                                                  
CONECT   17    1   15   16                                                  
CONECT   18   14   20                                                       
CONECT   19   14   21                                                       
CONECT   20    3   18   22                                                  
CONECT   21   19   22                                                       
CONECT   22    4   20   21                                                  
CONECT   23    1                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
3'-Hydroxy-(S)-N-methylcoclaurine	ChEBI
3'-Hydroxy-N-methyl-(S)-coclaurine	ChEBI
(S)-3'-Hydroxy-N-methylcoclaurine	Kegg

Chemical Formula

C₁₈H₂₁NO₄

Average Mass

315.3636 Da

Monoisotopic Mass

315.14706 Da

IUPAC Name

4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol

Traditional Name

4-benzene-1,2-diol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2[C@H](CC3=CC(O)=C(O)C=C3)N(C)CCC2=C1

InChI Identifier

InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1

InChI Key

DAUPWJBRVZCBQB-AWEZNQCLSA-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
Aristolochia gigantea	LOTUS Database	35616633
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
Clematis parviloba	LOTUS Database	35616633
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Delphinium pentagynum	LOTUS Database	35616633
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Macleaya cordata	LOTUS Database	35616633
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
Romneya coulteri	LOTUS Database	35616633
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
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
Tetrahydroisoquinoline
Anisole
Catechol
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
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoquinoline alkaloid (CHEBI:17079 )
isoquinolines (CHEBI:17079 )
Isoquinoline alkaloids (C05202 )

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	2.27	ALOGPS
logP	2.76	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.22	ChemAxon
pKa (Strongest Basic)	10.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.16 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.35 m³·mol⁻¹	ChemAxon
Polarizability	34.24 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