NP-MRD: Showing NP-Card for Ametycine (NP0062224)

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Record Information

Version

2.0

Created at

2022-04-28 06:53:39 UTC

Updated at

2022-04-28 06:53:39 UTC

NP-MRD ID

NP0062224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ametycine

Description

Mitomycin, also known as MMC or ametycine, belongs to the class of organic compounds known as mitomycins. These are polycyclic compounds with a structure based on an aziridine ring linked to a 7-amino-6-methyl-cyclohexa[b]pyrrolizine-5,8-dione. Both the sequence and the identity of these steps are yet to be determined. The mitomycins are a family of aziridine-containing natural products isolated from Streptomyces caespitosus or Streptomyces lavendulae. Next, DHQ synthase catalyzes a ring closure to give 4-amino3-dehydroquinate (aminoDHQ), which then undergoes a double oxidation via aminoDHQ dehydratase to give 4-amino-dehydroshikimate (aminoDHS). Mitomycin is a drug which is used for treatment of malignant neoplasm of lip, oral cavity, pharynx, digestive organs, peritoneum, female breast, and urinary bladder. Also used as an adjunct to ab externo glaucoma surgery. Mitomycin is a very strong basic compound (based on its pKa). Mitomycin is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. The key intermediate, AHBA, is a common precursor to other anticancer drugs, such as rifamycin and ansamycin. The key intermediate, 3-amino-5-hydroxybenzoic acid (AHBA), is made via aromatization by AHBA synthase. – Likely via cytochrome P450 monooxygenase or benzoate hydroxylaseO-Methylation at C-9a – Likely via SAM dependent methyltransferaseOxidation at C-5 and C8 – UnknownIntramolecular amination to form aziridine – UnknownCarbamoylation at C-10 – Carbamoyl transferase, with carbamoyl phosphate (C4P) being derived from L-citrulline or L-arginineIn the bacterium Legionella pneumophila, mitomycin C induces competence for transformation. Once this condensation has occurred, the mitosane core is tailored by a variety of enzymes. They include mitomycin A, mitomycin B, and mitomycin C. When the name mitomycin occurs alone, it usually refers to mitomycin C, its international nonproprietary name. Ametycine is found in Streptomyces caespitosus and Streptomyces purpurascens. In the plant Arabidopsis thaliana, mutant strains defective in genes necessary for recombination during meiosis and mitosis are hypersensitive to killing by mitomycin C.Mitomycin C has been shown to have activity against stationary phase persisters caused by Borrelia burgdorferi, a factor in lyme disease.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.1090   -1.5032   -2.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -2.2349   -1.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -1.7728   -0.3799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1947   -0.3083   -0.3169 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0778   -0.0791    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    1.2574    0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    1.8609   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    3.2187    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    1.1863   -1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103    0.4069   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.4318    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    0.0574    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -0.7761    0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    1.4409    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    1.9034    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    2.2731   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    3.6294   -0.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    1.7976   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    2.6968   -0.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -1.7485    0.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -3.0562    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -3.5621    1.1523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5516   -2.6801    1.8648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -2.6569    0.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1699   -1.4587   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -0.5090   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.0456   -3.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -0.0858   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -0.2319    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -0.7642    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975    3.4579    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    4.0265   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    1.1895   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    1.8763    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    2.9166   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    4.0263   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    4.2143    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -3.6960    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -2.9422    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -4.6423    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -3.1756    2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -3.0748   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 11  1  0
 11 10  2  0
 10  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 18  1  0
 18 19  2  0
 18 16  1  0
 16 17  1  0
 16 14  2  0
 14 15  1  0
 14 12  1  0
 12 13  2  0
 20  3  1  0
 12 11  1  0
  4  3  1  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 24 42  1  1
 23 41  1  0
 22 40  1  1
 21 38  1  0
 21 39  1  0
  4 28  1  6
  5 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
 17 36  1  0
 17 37  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END

305
  Mrv0541 02231214352D          

 24 27  0  0  1  0            999 V2000
    5.8626    0.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -0.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    2.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -1.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    2.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    1.8684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -0.4845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334   -2.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.8684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1951    1.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6076    2.6530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7826    2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    0.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8654    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
 10  6  1  6  0  0  0
 12  6  1  6  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1

> <INCHI_KEY>
NWIBSHFKIJFRCO-WUDYKRTCSA-N

> <FORMULA>
C15H18N4O5

> <MOLECULAR_WEIGHT>
334.3272

> <EXACT_MASS>
334.127719706

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.771578111969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,⁷.0⁴,⁶]trideca-1(9),11-dien-8-yl]methyl carbamate

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-2.957511963722018

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.668226398391905

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.3015826322633606

> <JCHEM_PKA_STRONGEST_BASIC>
6.798030276661671

> <JCHEM_POLAR_SURFACE_AREA>
146.89

> <JCHEM_REFRACTIVITY>
83.2689

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitomycin c

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 305                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      10.944   1.677   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.495  -1.526   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       5.200   4.409   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.136  -1.532   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.930  -2.615   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      11.975   4.632   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       8.452   3.488   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       4.054  -0.904   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       9.769  -4.179   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.944   3.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.698   2.583   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.468   4.952   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.928   4.952   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.221   1.128   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.215   2.585   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.690   1.129   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.124  -0.120   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.660   2.939   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.642  -0.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.350   2.304   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.585   1.761   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.079   0.245   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080   2.086   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.398  -2.773   0.000  0.00  0.00           C+0
CONECT    1   11   20                                                       
CONECT    2   17   24                                                       
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   24                                                            
CONECT    6   10   12                                                       
CONECT    7   11   13   15                                                  
CONECT    8   22                                                            
CONECT    9   24                                                            
CONECT   10    6   11   12                                                  
CONECT   11    1    7   10   14                                             
CONECT   12    6   10   13                                                  
CONECT   13    7   12                                                       
CONECT   14   11   16   17                                                  
CONECT   15    7   16   18                                                  
CONECT   16   14   15   19                                                  
CONECT   17    2   14                                                       
CONECT   18    3   15   21                                                  
CONECT   19    4   16   22                                                  
CONECT   20    1                                                            
CONECT   21   18   22   23                                                  
CONECT   22    8   19   21                                                  
CONECT   23   21                                                            
CONECT   24    2    5    9                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Value	Source
7-Amino-9alpha-methoxymitosane	ChEBI
Ametycine	ChEBI
Mitocin-C	ChEBI
MMC	ChEBI
Mutamycin	ChEBI
Mitomycin C	Kegg
Muamycin	Kegg
7-Amino-9a-methoxymitosane	Generator
7-Amino-9α-methoxymitosane	Generator
Mitamycin	HMDB
Mitocin C	HMDB
Mitomycin-C	HMDB
MitocinC	HMDB
Mitomycin	ChEBI

Chemical Formula

C₁₅H₁₈N₄O₅

Average Mass

334.3272 Da

Monoisotopic Mass

334.12772 Da

IUPAC Name

[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,⁷.0⁴,⁶]trideca-1(9),11-dien-8-yl]methyl carbamate

Traditional Name

mitomycin c

CAS Registry Number

Not Available

SMILES

CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O

InChI Identifier

InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1

InChI Key

NWIBSHFKIJFRCO-WUDYKRTCSA-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
Streptomyces caespitosus	Bacteria	KNApSAcK
Streptomyces purpurascens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as mitomycins. These are polycyclic compounds with a structure based on an aziridine ring linked to a 7-amino-6-methyl-cyclohexa[b]pyrrolizine-5,8-dione.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolequinones

Direct Parent

Mitomycins

Alternative Parents

Substituents

Mitomycin
Indole
Quinone
Pyrrolizine
1,4-diazinane
Piperazine
Pyrrolidine
Vinylogous amide
Pyrroline
Ketone
Aziridine
Carboximidic acid derivative
Secondary aliphatic amine
Enamine
Azacycle
Secondary amine
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Imine
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Primary amine
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

mitomycin (CHEBI:27504 )
Quinones (C06681 )

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	-0.55	ALOGPS
logP	-3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-0.3	ChemAxon
pKa (Strongest Basic)	6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	146.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.27 m³·mol⁻¹	ChemAxon
Polarizability	32.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon