HYDROXYPROPYL CELLULOSE
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | HYDROXYPROPYL CELLULOSE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 9004-64-2 |
| Regnum |
177.1200 73.1001 172.870 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 123706 |
| IUPAC Name | 4-(1-aminopropyl)-N,N,3-trimethylaniline |
| InChI | InChI=1S/C12H20N2/c1-5-12(13)11-7-6-10(14(3)4)8-9(11)2/h6-8,12H,5,13H2,1-4H3 |
| InChI Key | RRHXDYJWVYFMKV-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C1=C(C=C(C=C1)N(C)C)C)N |
| Molecular Formula | C12H20N2 |
| Wikipedia | Hydroxypropyl cellulose |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.306 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 168.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z 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 w A A A A A A A A A A A B A A A A H A A Q A A A A D C j B G A Q y w I N A A A C A A i R C Q A C C A A A h A g A I i I A I Z I g I I C L A k Z G E I A h g k A B I y A c Q g I A O i A A A Q A A Q A A A Q A A C A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.3 |
| Monoisotopic Mass | 192.163 |
| Exact Mass | 192.163 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9196 |
| Human Intestinal Absorption | HIA+ | 0.9753 |
| Caco-2 Permeability | Caco2+ | 0.7284 |
| P-glycoprotein Substrate | Non-substrate | 0.6066 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8533 |
| Non-inhibitor | 0.9553 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8160 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7644 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8406 |
| CYP450 2D6 Substrate | Substrate | 0.7265 |
| CYP450 3A4 Substrate | Non-substrate | 0.5709 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5657 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8856 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7947 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8053 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8875 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6084 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9550 |
| Non-inhibitor | 0.6031 | |
| AMES Toxicity | AMES toxic | 0.6754 |
| Carcinogens | Carcinogens | 0.6028 |
| Fish Toxicity | High FHMT | 0.7172 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6086 |
| Honey Bee Toxicity | Low HBT | 0.8036 |
| Biodegradation | Not ready biodegradable | 0.9896 |
| Acute Oral Toxicity | II | 0.6040 |
| Carcinogenicity (Three-class) | Non-required | 0.4844 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5278 | LogS |
| Caco-2 Permeability | 1.4282 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.9150 | LD50, mol/kg |
| Fish Toxicity | 1.2959 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2455 | pIGC50, ug/L |
From admetSAR