TRISTEARYL CITRATE
General Information
| Mainterm | TRISTEARYL CITRATE |
| CAS Reg.No.(or other ID) | 7775-50-0 |
| Regnum |
175.300 178.3910 181.27 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24493 |
| IUPAC Name | trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate |
| InChI | InChI=1S/C60H116O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-65-57(61)55-60(64,59(63)67-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-58(62)66-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h64H,4-56H2,1-3H3 |
| InChI Key | UKBHVNMEMHTWQO-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCCCCCC)(C(=O)OCCCCCCCCCCCCCCCCCC)O |
| Molecular Formula | C60H116O7 |
| Wikipedia | tristearyl citrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 949.581 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 59 |
| Complexity | 978.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 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 A A A A A A A A A A A A A A A A A G g A A C A A A D E S g g A I C C A A A B g A I A A C Q C A I A A A A A A A A A A A F A A A A B A B Y A A A A C Q A A F I A A D A A H L 5 q g K 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 | 99.1 |
| Monoisotopic Mass | 948.872 |
| Exact Mass | 948.872 |
| XLogP3 | None |
| XLogP3-AA | 25.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 67 |
| Defined Atom Stereocenter Count | 0 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9751 |
| Human Intestinal Absorption | HIA+ | 0.7691 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Substrate | 0.6041 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6729 |
| Inhibitor | 0.6303 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8999 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8336 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8672 |
| CYP450 2D6 Substrate | Non-substrate | 0.8910 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8608 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8600 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9316 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8337 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8091 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9412 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9836 |
| Non-inhibitor | 0.7292 | |
| AMES Toxicity | Non AMES toxic | 0.8349 |
| Carcinogens | Non-carcinogens | 0.6055 |
| Fish Toxicity | High FHMT | 0.8336 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9991 |
| Honey Bee Toxicity | High HBT | 0.7144 |
| Biodegradation | Not ready biodegradable | 0.6795 |
| Acute Oral Toxicity | IV | 0.5500 |
| Carcinogenicity (Three-class) | Non-required | 0.6355 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9817 | LogS |
| Caco-2 Permeability | 0.6370 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4762 | LD50, mol/kg |
| Fish Toxicity | 1.8338 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9608 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohol esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohol esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol ester - Tricarboxylic acid or derivatives - Fatty acid ester - Tertiary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
From ClassyFire