NP-MRD: Showing NP-Card for Croscarmellose (NP0333982)

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Record Information

Version

2.0

Created at

2024-09-09 21:32:30 UTC

Updated at

2024-09-09 21:32:30 UTC

NP-MRD ID

NP0333982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Croscarmellose

Description

Food additive. Stabiliser, thickener, moisture control agent, emulsifier. Indirect additive arising by migration from cotton fabrics used in food packaging Croscarmellose sodium also resolves formulators' concerns over long-term functional stability, reduced effectiveness at high tablet hardness levels, and similar problems associated with other products developed to enhance drug dissolution. Croscarmellose sodium is a very commonly used pharmaceutical additive approved by the U.S. Food and Drug Administration (FDA). Its purpose in most tablets - including dietary supplements - is to assist the tablet in disintegrating in the intestinal tract at the required location. If a tablet disintegrating agent is not included, the tablet could disintegrate too slowly, or in the wrong part of the intestine or not at all, thereby reducing the efficacy of the active ingredients.; Croscarmellose sodium is an internally cross-linked sodium carboxymethylcellulose for use as a disintegrant in pharmaceutical formulations.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252300042D          

 16 14  0  0  0  0            999 V2000
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=O.OCC(O)C(O)C(O)C(O)C=O

> <INCHI_IDENTIFIER>
InChI=1/C6H12O6.C2H4O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4/h1,3-6,8-12H,2H2;1H3,(H,3,4)

> <INCHI_KEY>
VJHCJDRQFCCTHL-UHFFFAOYNA-N

> <FORMULA>
C8H16O8

> <MOLECULAR_WEIGHT>
240.208

> <EXACT_MASS>
240.084517475

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
16.242510253920898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxyhexanal; acetic acid

> <JCHEM_LOGP>
-3.5683605629999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.072469985141604

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.261226271016959

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974219876255926

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
37.3456

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
CMC

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.334   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.668  -0.385   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.668   0.385   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.001  -1.925   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.001   1.925   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.667   1.925   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.667  -1.925   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.498   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.728  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.498  -1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.188  -0.000   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    5    9                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    6   11                                                  
CONECT    6    4    5   12                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13   14                                                            
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈H₁₆O₈

Average Mass

240.2080 Da

Monoisotopic Mass

240.08452 Da

IUPAC Name

2,3,4,5,6-pentahydroxyhexanal; acetic acid

Traditional Name

CMC

CAS Registry Number

Not Available

SMILES

CC(O)=O.OCC(O)C(O)C(O)C(O)C=O

InChI Identifier

InChI=1/C6H12O6.C2H4O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4/h1,3-6,8-12H,2H2;1H3,(H,3,4)

InChI Key

VJHCJDRQFCCTHL-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-3.6	ChemAxon
pKa (Strongest Acidic)	12.26	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.35 m³·mol⁻¹	ChemAxon
Polarizability	16.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sodium croscarmellose

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Morita T, Yoshida H, Tomita N, Sato Y: Comparison of in vitro screening methods for evaluating the effects of pharmaceutical excipients on membrane permeability. Int J Pharm. 2024 Sep 16;665:124727. doi: 10.1016/j.ijpharm.2024.124727. [PubMed:39293580 ]
Lenhart J, Lunter DJ: Dosage by design - 3D printing individualized cabozantinib tablets with immediate release. Eur J Pharm Biopharm. 2024 Sep 13:114501. doi: 10.1016/j.ejpb.2024.114501. [PubMed:39278333 ]
Hou P, Besenhard MO, Halbert G, Naftaly M, Markl D: A continuous micro-feeder for cohesive pharmaceutical materials. Int J Pharm. 2024 Sep 5;662:124528. doi: 10.1016/j.ijpharm.2024.124528. Epub 2024 Jul 26. [PubMed:39069146 ]
Yun TH, Kim MJ, Lee JG, Bang KH, Kim KS: Enhanced Stability and Compatibility of Montelukast and Levocetirizine in a Fixed-Dose Combination Monolayer Tablet. Pharmaceutics. 2024 Jul 21;16(7):963. doi: 10.3390/pharmaceutics16070963. [PubMed:39065660 ]
Veronica N, Lee ESM, Heng PWS, Liew CV: Functionality of wet-granulated disintegrant in comparison to directly incorporated disintegrant in a poorly water-soluble tablet matrix. Int J Pharm. 2024 Aug 15;661:124467. doi: 10.1016/j.ijpharm.2024.124467. Epub 2024 Jul 14. [PubMed:39004293 ]

Showing NP-Card for Croscarmellose (NP0333982)

MOL for NP0333982 (Croscarmellose)

3D MOL for NP0333982 (Croscarmellose)

3D SDF for NP0333982 (Croscarmellose)

3D-SDF for NP0333982 (Croscarmellose)

PDB for NP0333982 (Croscarmellose)

3D PDB for NP0333982 (Croscarmellose)

SMILES for NP0333982 (Croscarmellose)

INCHI for NP0333982 (Croscarmellose)

Structure for NP0333982 (Croscarmellose)

3D Structure for NP0333982 (Croscarmellose)