INOSITOL
General Information
| Mainterm | INOSITOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 87-89-8 |
| Regnum |
107.100 182.5370 184.1370 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 892 |
| IUPAC Name | cyclohexane-1,2,3,4,5,6-hexol |
| InChI | InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H |
| InChI Key | CDAISMWEOUEBRE-UHFFFAOYSA-N |
| Canonical SMILES | C1(C(C(C(C(C1O)O)O)O)O)O |
| Molecular Formula | C6H12O6 |
| Wikipedia | inositol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.156 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 0 |
| Complexity | 104.0 |
| 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 A A A A A A A A A A A w 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 A 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 I A A A A A Q A A F A A A B A A H A Y A Q A A A A A A A A A A A A C A A A Q A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 121.0 |
| Monoisotopic Mass | 180.063 |
| Exact Mass | 180.063 |
| XLogP3 | None |
| XLogP3-AA | -3.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.5194 |
| Human Intestinal Absorption | HIA+ | 0.8654 |
| Caco-2 Permeability | Caco2- | 0.5533 |
| P-glycoprotein Substrate | Non-substrate | 0.7394 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9633 |
| Non-inhibitor | 0.9901 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9282 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6446 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8523 |
| CYP450 2D6 Substrate | Non-substrate | 0.9081 |
| CYP450 3A4 Substrate | Non-substrate | 0.7198 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8485 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9099 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9520 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9641 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8545 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9045 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9670 |
| Non-inhibitor | 0.9701 | |
| AMES Toxicity | Non AMES toxic | 0.7623 |
| Carcinogens | Non-carcinogens | 0.8722 |
| Fish Toxicity | Low FHMT | 0.6995 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6734 |
| Honey Bee Toxicity | High HBT | 0.7528 |
| Biodegradation | Ready biodegradable | 0.5644 |
| Acute Oral Toxicity | III | 0.7240 |
| Carcinogenicity (Three-class) | Non-required | 0.6467 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2871 | LogS |
| Caco-2 Permeability | 0.1692 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6459 | LD50, mol/kg |
| Fish Toxicity | 1.9583 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0710 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Secondary alcohols |
| Direct Parent | Cyclohexanols |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclohexanol - Sugar alcohol - Cyclitol or derivatives - Cyclic alcohol - Polyol - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring. |
From ClassyFire