TOLUALDEHYDES (MIXED O-, M-, P-)
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | TOLUALDEHYDES (MIXED O-, M-, P-) |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1334-78-7 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10550 |
| IUPAC Name | 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol |
| InChI | InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3 |
| InChI Key | DZVXRFMREAADPP-UHFFFAOYSA-N |
| Canonical SMILES | CC1C2CC2(CC1O)C(C)C |
| Molecular Formula | C10H18O |
| Wikipedia | Isothujol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 176.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A G A A A A Y 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 D x S g g A I C 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 A E A I A A A A A Q A A E A A A A A A G A w P A P g A A A A A A A A A C A A A I A A B A A A Y A A D A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 154.136 |
| Exact Mass | 154.136 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| 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+ | 0.9661 |
| Human Intestinal Absorption | HIA+ | 0.9899 |
| Caco-2 Permeability | Caco2+ | 0.7100 |
| P-glycoprotein Substrate | Non-substrate | 0.5349 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7898 |
| Non-inhibitor | 0.9849 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8870 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6037 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7585 |
| CYP450 2D6 Substrate | Non-substrate | 0.8204 |
| CYP450 3A4 Substrate | Substrate | 0.6309 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7734 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8327 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9589 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8100 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9185 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9429 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9654 |
| Non-inhibitor | 0.8452 | |
| AMES Toxicity | Non AMES toxic | 0.8160 |
| Carcinogens | Non-carcinogens | 0.7930 |
| Fish Toxicity | High FHMT | 0.8141 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8732 |
| Honey Bee Toxicity | High HBT | 0.8359 |
| Biodegradation | Not ready biodegradable | 0.9664 |
| Acute Oral Toxicity | III | 0.5427 |
| Carcinogenicity (Three-class) | Non-required | 0.6617 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8219 | LogS |
| Caco-2 Permeability | 1.4402 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2847 | LD50, mol/kg |
| Fish Toxicity | 1.6580 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6251 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bicyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Bicyclic monoterpenoid - Thujane monoterpenoid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
From ClassyFire