CASTOR OIL FATTY ACIDS, ETHOXYLATED GLYCEROL ESTERS
General Information
| Mainterm | CASTOR OIL FATTY ACIDS, ETHOXYLATED GLYCEROL ESTERS |
| CAS Reg.No.(or other ID) | 63393-92-0 |
| Regnum |
177.2800 176.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 104840 |
| IUPAC Name | oxirane;propane-1,2,3-triol |
| InChI | InChI=1S/C3H8O3.C2H4O/c4-1-3(6)2-5;1-2-3-1/h3-6H,1-2H2;1-2H2 |
| InChI Key | QUANRIQJNFHVEU-UHFFFAOYSA-N |
| Canonical SMILES | C1CO1.C(C(CO)O)O |
| Molecular Formula | C5H12O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.147 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 35.5 |
| 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 E 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 A G g A A C A A A C B S g g A I A A 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 B E A A A A A A A Q A A B A A 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 = = |
| Topological Polar Surface Area | 73.2 |
| Monoisotopic Mass | 136.074 |
| Exact Mass | 136.074 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6695 |
| Human Intestinal Absorption | HIA+ | 0.7307 |
| Caco-2 Permeability | Caco2- | 0.7344 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9274 |
| Non-inhibitor | 0.9617 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9126 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4849 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8670 |
| CYP450 2D6 Substrate | Non-substrate | 0.8460 |
| CYP450 3A4 Substrate | Non-substrate | 0.7414 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8392 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9000 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9358 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8729 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9139 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9778 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9418 |
| Non-inhibitor | 0.9212 | |
| AMES Toxicity | AMES toxic | 0.6725 |
| Carcinogens | Non-carcinogens | 0.8844 |
| Fish Toxicity | Low FHMT | 0.9922 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9493 |
| Honey Bee Toxicity | High HBT | 0.6195 |
| Biodegradation | Ready biodegradable | 0.9046 |
| Acute Oral Toxicity | III | 0.4032 |
| Carcinogenicity (Three-class) | Non-required | 0.5652 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3134 | LogS |
| Caco-2 Permeability | 0.0618 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9090 | LD50, mol/kg |
| Fish Toxicity | 3.2276 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2865 | pIGC50, ug/L |
From admetSAR