ISOPROPYLIDENEGLYCERYL 5-HYDROXYDECANOATE
General Information
| Mainterm | ISOPROPYLIDENEGLYCERYL 5-HYDROXYDECANOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 172201-58-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587572 |
| IUPAC Name | (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-hydroxydecanoate |
| InChI | InChI=1S/C16H30O5/c1-4-5-6-8-13(17)9-7-10-15(18)19-11-14-12-20-16(2,3)21-14/h13-14,17H,4-12H2,1-3H3 |
| InChI Key | REYDYLGZGYQXQP-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(CCCC(=O)OCC1COC(O1)(C)C)O |
| Molecular Formula | C16H30O5 |
| Wikipedia | (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-hydroxydecanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 302.411 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 11 |
| Complexity | 303.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 O A A A A A A A A A A A A A A A A A A A A S 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 B g A I A A C Q C A A A A A A A A A A A A A E A A A A R E B I A A A A i Q A A F A A A G A A G I 7 K 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 A A A A = = |
| Topological Polar Surface Area | 65.0 |
| Monoisotopic Mass | 302.209 |
| Exact Mass | 302.209 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9206 |
| Human Intestinal Absorption | HIA+ | 0.9038 |
| Caco-2 Permeability | Caco2- | 0.5632 |
| P-glycoprotein Substrate | Substrate | 0.6265 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5812 |
| Inhibitor | 0.5841 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8694 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7435 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8730 |
| CYP450 2D6 Substrate | Non-substrate | 0.8491 |
| CYP450 3A4 Substrate | Substrate | 0.5172 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8624 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7292 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9288 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7709 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7117 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9041 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9922 |
| Non-inhibitor | 0.7516 | |
| AMES Toxicity | Non AMES toxic | 0.7267 |
| Carcinogens | Non-carcinogens | 0.8436 |
| Fish Toxicity | High FHMT | 0.8453 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.7328 |
| Biodegradation | Not ready biodegradable | 0.6208 |
| Acute Oral Toxicity | III | 0.6685 |
| Carcinogenicity (Three-class) | Non-required | 0.6007 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6311 | LogS |
| Caco-2 Permeability | 0.7352 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8616 | LD50, mol/kg |
| Fish Toxicity | 2.1815 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9833 | pIGC50, ug/L |
From admetSAR