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Showing NP-Card for Croscarmellose (NP0333982)

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Record Information
Version2.0
Created at2024-09-09 21:32:30 UTC
Updated at2024-09-09 21:32:30 UTC
NP-MRD IDNP0333982
Secondary Accession NumbersNone
Natural Product Identification
Common NameCroscarmellose
DescriptionFood 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
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MOLSDFPDBSMILESInChI

MOL for NP0333982 (Croscarmellose)


  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
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3D MOL for NP0333982 (Croscarmellose)

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3D SDF for NP0333982 (Croscarmellose)

  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

$$$$

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3D-SDF for NP0333982 (Croscarmellose)
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PDB for NP0333982 (Croscarmellose)
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

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3D PDB for NP0333982 (Croscarmellose)
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SMILES for NP0333982 (Croscarmellose)
CC(O)=O.OCC(O)C(O)C(O)C(O)C=O
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INCHI for NP0333982 (Croscarmellose)
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)
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H16O8
Average Mass240.2080 Da
Monoisotopic Mass240.08452 Da
IUPAC Name2,3,4,5,6-pentahydroxyhexanal; acetic acid
Traditional NameCMC
CAS Registry NumberNot 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 KeyVJHCJDRQFCCTHL-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.6ChemAxon
pKa (Strongest Acidic)12.26ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.35 m³·mol⁻¹ChemAxon
Polarizability16.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium croscarmellose  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. 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  ] 
  2. 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  ] 
  3. 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  ] 
  4. 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  ] 
  5. 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  ]