SUCCISTEARIN
General Information
| Mainterm | SUCCISTEARIN |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 27216-62-2 |
| Regnum |
172.765 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 57357863 |
| IUPAC Name | butanedioic acid;2,3-dihydroxyhenicosan-4-one |
| InChI | InChI=1S/C21H42O3.C4H6O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22;5-3(6)1-2-4(7)8/h19,21-22,24H,3-18H2,1-2H3;1-2H2,(H,5,6)(H,7,8) |
| InChI Key | SECPBURWFOCMIZ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)C(C(C)O)O.C(CC(=O)O)C(=O)O |
| Molecular Formula | C25H48O7 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 460.652 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 21 |
| Complexity | 371.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 C B S g g A I C C A A A A g A I A I C Q C A I A A A A A A A A A A A F A A A A B E B Y A A A A A Q A A E I A A B A A H L y K C 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 | 132.0 |
| Monoisotopic Mass | 460.34 |
| Exact Mass | 460.34 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8082 |
| Human Intestinal Absorption | HIA+ | 0.7867 |
| Caco-2 Permeability | Caco2- | 0.5747 |
| P-glycoprotein Substrate | Substrate | 0.5814 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9513 |
| Non-inhibitor | 0.7974 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9529 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8179 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8826 |
| CYP450 2D6 Substrate | Non-substrate | 0.8763 |
| CYP450 3A4 Substrate | Non-substrate | 0.6006 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6722 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8758 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9200 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8903 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8036 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9830 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9765 |
| Non-inhibitor | 0.8274 | |
| AMES Toxicity | Non AMES toxic | 0.9537 |
| Carcinogens | Non-carcinogens | 0.8053 |
| Fish Toxicity | High FHMT | 0.9720 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9990 |
| Honey Bee Toxicity | High HBT | 0.5753 |
| Biodegradation | Ready biodegradable | 0.8825 |
| Acute Oral Toxicity | III | 0.5903 |
| Carcinogenicity (Three-class) | Non-required | 0.7338 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8805 | LogS |
| Caco-2 Permeability | 0.0129 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7581 | LD50, mol/kg |
| Fish Toxicity | 1.8299 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7287 | pIGC50, ug/L |
From admetSAR