1,6-hexanediolpolycarbonate
General Information
| Mainterm | 1,6-hexanediolpolycarbonate |
| CAS Reg.No.(or other ID) | 101325-00-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 44150890 |
| IUPAC Name | dimethyl carbonate;hexane-1,6-diol |
| InChI | InChI=1S/C6H14O2.C3H6O3/c7-5-3-1-2-4-6-8;1-5-3(4)6-2/h7-8H,1-6H2;1-2H3 |
| InChI Key | MCQSEGPNPRDOCL-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)OC.C(CCCO)CCO |
| Molecular Formula | C9H20O5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 208.254 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Complexity | 75.5 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A C g g A I C C A A A B g A I A A A A C A A A A A A A A A A A A A A A A A A Q E A I A A A A g Q A A E A A A A A A G A Q 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 | 76.0 |
| Monoisotopic Mass | 208.131 |
| Exact Mass | 208.131 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.6696 |
| Human Intestinal Absorption | HIA+ | 0.8625 |
| Caco-2 Permeability | Caco2- | 0.5357 |
| P-glycoprotein Substrate | Non-substrate | 0.5624 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9214 |
| Non-inhibitor | 0.8034 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8929 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8792 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8560 |
| CYP450 2D6 Substrate | Non-substrate | 0.8630 |
| CYP450 3A4 Substrate | Non-substrate | 0.6493 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8937 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9174 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9547 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9159 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9434 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9402 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8673 |
| Non-inhibitor | 0.8829 | |
| AMES Toxicity | Non AMES toxic | 0.8613 |
| Carcinogens | Non-carcinogens | 0.8234 |
| Fish Toxicity | High FHMT | 0.6830 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9775 |
| Honey Bee Toxicity | High HBT | 0.7177 |
| Biodegradation | Ready biodegradable | 0.6857 |
| Acute Oral Toxicity | III | 0.6449 |
| Carcinogenicity (Three-class) | Non-required | 0.7404 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5784 | LogS |
| Caco-2 Permeability | 0.6459 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8150 | LD50, mol/kg |
| Fish Toxicity | 3.2230 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3335 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Fatty alcohol - Carbonic acid diester - Carbonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire