ANHYDROENNEAHEPTITOL
General Information
| Mainterm | ANHYDROENNEAHEPTITOL |
| CAS Reg.No.(or other ID) | 4744-47-2 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 78481 |
| IUPAC Name | 3,3,5,5-tetrakis(hydroxymethyl)oxan-4-ol |
| InChI | InChI=1S/C9H18O6/c10-1-8(2-11)5-15-6-9(3-12,4-13)7(8)14/h7,10-14H,1-6H2 |
| InChI Key | LCOOMOSZMKFHOC-UHFFFAOYSA-N |
| Canonical SMILES | C1C(C(C(CO1)(CO)CO)O)(CO)CO |
| Molecular Formula | C9H18O6 |
| Wikipedia | anhydroenneaheptitol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 222.237 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Complexity | 179.0 |
| 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 k A A A A A A A A A A A A A A A A G g A A C A A A D h 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 A E A I A A A A C Q A A F A A A A A A C A I A g N 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 | 110.0 |
| Monoisotopic Mass | 222.11 |
| Exact Mass | 222.11 |
| XLogP3 | None |
| XLogP3-AA | -2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8322 |
| Human Intestinal Absorption | HIA+ | 0.8756 |
| Caco-2 Permeability | Caco2- | 0.6021 |
| P-glycoprotein Substrate | Non-substrate | 0.5556 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8738 |
| Non-inhibitor | 0.8244 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8101 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6515 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8675 |
| CYP450 2D6 Substrate | Non-substrate | 0.8717 |
| CYP450 3A4 Substrate | Non-substrate | 0.7028 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9401 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8996 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9548 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7609 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9265 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9391 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8469 |
| Non-inhibitor | 0.9589 | |
| AMES Toxicity | Non AMES toxic | 0.7273 |
| Carcinogens | Non-carcinogens | 0.9060 |
| Fish Toxicity | Low FHMT | 0.9824 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9678 |
| Honey Bee Toxicity | High HBT | 0.7351 |
| Biodegradation | Not ready biodegradable | 0.7481 |
| Acute Oral Toxicity | III | 0.5281 |
| Carcinogenicity (Three-class) | Non-required | 0.6753 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3080 | LogS |
| Caco-2 Permeability | 0.6245 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6600 | LD50, mol/kg |
| Fish Toxicity | 2.8477 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1456 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Oxane - Secondary alcohol - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
From ClassyFire