HYDROXYPROPYL METHYLCELLULOSE
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | HYDROXYPROPYL METHYLCELLULOSE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 9004-65-3 |
| Regnum |
175.105 175.300 177.1960 172.874 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 64689 |
| IUPAC Name | (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol |
| InChI | InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 |
| InChI Key | WQZGKKKJIJFFOK-VFUOTHLCSA-N |
| Canonical SMILES | C(C1C(C(C(C(O1)O)O)O)O)O |
| Molecular Formula | C6H12O6 |
| Wikipedia | Curdlan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.156 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Complexity | 151.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O A A A A A A A A A A A A A A A A A A A A A A A A A A k A A A A A A A A A A A A A A A A G g A A C A A A C B S w g A M A C A A A B g A A A A A A A A A A A A A A A A A A A A A A A A A R E A I A A A A C Q A A F A A A H A A H A Y A Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 110.0 |
| Monoisotopic Mass | 180.063 |
| Exact Mass | 180.063 |
| XLogP3 | None |
| XLogP3-AA | -2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6433 |
| Human Intestinal Absorption | HIA- | 0.7683 |
| Caco-2 Permeability | Caco2- | 0.8659 |
| P-glycoprotein Substrate | Non-substrate | 0.6745 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9490 |
| Non-inhibitor | 0.9846 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8884 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6869 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8481 |
| CYP450 2D6 Substrate | Non-substrate | 0.8796 |
| CYP450 3A4 Substrate | Non-substrate | 0.6841 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9808 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9656 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9648 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9619 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9663 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9725 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9580 |
| Non-inhibitor | 0.9522 | |
| AMES Toxicity | Non AMES toxic | 0.7115 |
| Carcinogens | Non-carcinogens | 0.9604 |
| Fish Toxicity | Low FHMT | 0.9701 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9691 |
| Honey Bee Toxicity | High HBT | 0.6756 |
| Biodegradation | Ready biodegradable | 0.9261 |
| Acute Oral Toxicity | IV | 0.6206 |
| Carcinogenicity (Three-class) | Non-required | 0.7079 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7524 | LogS |
| Caco-2 Permeability | -0.3713 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.8753 | LD50, mol/kg |
| Fish Toxicity | 2.6076 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.4549 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Intermediate Tree Nodes | Monosaccharides |
| Direct Parent | Hexoses |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Hexose monosaccharide - Oxane - Secondary alcohol - Hemiacetal - Oxacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. |
From ClassyFire
Targets
- General Function:
- Protein complex binding
- Specific Function:
- May act as a physical homophilic interaction molecule between intestinal epithelial cells (IECs) and intraepithelial lymphocytes (IELs) at the mucosal epithelium for providing immunological barrier as a first line of defense against mucosal infection. Plays a role in embryonic stem cells proliferation and differentiation. Up-regulates the expression of FABP5, MYC and cyclins A and E.
- Gene Name:
- EPCAM
- Uniprot ID:
- P16422
- Molecular Weight:
- 34932.005 Da
From T3DB