OLEIC ACID, SULFATED
General Information
| Mainterm | OLEIC ACID, SULFATED |
| CAS Reg.No.(or other ID) | 68170-59-2 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 101574 |
| IUPAC Name | 9-sulfooxyoctadecanoic acid |
| InChI | InChI=1S/C18H36O6S/c1-2-3-4-5-6-8-11-14-17(24-25(21,22)23)15-12-9-7-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23) |
| InChI Key | FISKBOUWERTLRE-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCC(CCCCCCCC(=O)O)OS(=O)(=O)O |
| Molecular Formula | C18H36O6S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 380.54 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 18 |
| Complexity | 416.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 O A B 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 o A I A A C Q C D A A A A A A A A A A A A E A A A A A A B I A A A A A Q A A E A A A A A A G I 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 | 109.0 |
| Monoisotopic Mass | 380.223 |
| Exact Mass | 380.223 |
| XLogP3 | None |
| XLogP3-AA | 5.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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+ | 0.9218 |
| Human Intestinal Absorption | HIA+ | 0.8692 |
| Caco-2 Permeability | Caco2- | 0.6259 |
| P-glycoprotein Substrate | Non-substrate | 0.6171 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8312 |
| Non-inhibitor | 0.9311 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9478 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6173 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8505 |
| CYP450 2D6 Substrate | Non-substrate | 0.8375 |
| CYP450 3A4 Substrate | Non-substrate | 0.5917 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7899 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8422 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8960 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8127 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9774 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9557 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7789 |
| Non-inhibitor | 0.6483 | |
| AMES Toxicity | Non AMES toxic | 0.8737 |
| Carcinogens | Carcinogens | 0.5889 |
| Fish Toxicity | High FHMT | 0.9664 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9637 |
| Honey Bee Toxicity | High HBT | 0.7082 |
| Biodegradation | Ready biodegradable | 0.7674 |
| Acute Oral Toxicity | III | 0.7552 |
| Carcinogenicity (Three-class) | Non-required | 0.7041 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9745 | LogS |
| Caco-2 Permeability | -0.1036 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3284 | LD50, mol/kg |
| Fish Toxicity | 1.5921 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6657 | pIGC50, ug/L |
From admetSAR