THYMOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | THYMOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 89-83-8 |
| Regnum |
175.105 172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6989 |
| IUPAC Name | 5-methyl-2-propan-2-ylphenol |
| InChI | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 |
| InChI Key | MGSRCZKZVOBKFT-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(C=C1)C(C)C)O |
| Molecular Formula | C10H14O |
| Wikipedia | thymol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.221 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 120.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I 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 B A A A A G g A A C A A A D Q S A m A A y B o A A A g C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A w P A O w A A B A A A I A A C A A A I A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 150.104 |
| Exact Mass | 150.104 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9381 |
| Human Intestinal Absorption | HIA+ | 0.9955 |
| Caco-2 Permeability | Caco2+ | 0.9153 |
| P-glycoprotein Substrate | Non-substrate | 0.7220 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9343 |
| Non-inhibitor | 0.9883 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9036 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8502 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7352 |
| CYP450 2D6 Substrate | Substrate | 0.7838 |
| CYP450 3A4 Substrate | Non-substrate | 0.5667 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9107 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9368 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9196 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7429 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8987 |
| Non-inhibitor | 0.9087 | |
| AMES Toxicity | Non AMES toxic | 0.9282 |
| Carcinogens | Non-carcinogens | 0.7195 |
| Fish Toxicity | High FHMT | 0.8752 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9346 |
| Honey Bee Toxicity | High HBT | 0.8337 |
| Biodegradation | Not ready biodegradable | 0.7808 |
| Acute Oral Toxicity | III | 0.8351 |
| Carcinogenicity (Three-class) | Non-required | 0.7172 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1577 | LogS |
| Caco-2 Permeability | 1.7999 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2996 | LD50, mol/kg |
| Fish Toxicity | 0.3274 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0650 | 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 | Aromatic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Cumene - Phenylpropane - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Benzenoid - Monocyclic benzene moiety - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
From ClassyFire