1-Isopropyl-4-methylbenzene
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1-Isopropyl-4-methylbenzene |
| CAS number | 99-87-6 |
| COE number | 620 |
| JECFA number | 1325 |
| Flavouring type | substances |
| FL No. | 01.002 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7463 |
| IUPAC Name | 1-methyl-4-propan-2-ylbenzene |
| InChI | InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 |
| InChI Key | HFPZCAJZSCWRBC-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)C(C)C |
| Molecular Formula | C10H14 |
| Wikipedia | p-cymene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.222 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 86.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 w A A A A A A A A A A A B A A A A G A A A A A A A D Q C A G A A y A I A A A A C A A i B C A A A C A A A g A A A I i A A A A I g I I C K A E R C A I A A g g A A I i A c A g M A O w A A A A A A A A A C A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 134.11 |
| Exact Mass | 134.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9677 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.8762 |
| P-glycoprotein Substrate | Non-substrate | 0.7614 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9601 |
| Non-inhibitor | 0.9855 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8908 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5463 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7968 |
| CYP450 2D6 Substrate | Non-substrate | 0.8190 |
| CYP450 3A4 Substrate | Non-substrate | 0.6811 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7996 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9394 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9370 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9687 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9512 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8217 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9573 |
| Non-inhibitor | 0.9436 | |
| AMES Toxicity | Non AMES toxic | 0.9774 |
| Carcinogens | Carcinogens | 0.5481 |
| Fish Toxicity | High FHMT | 0.8772 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9781 |
| Honey Bee Toxicity | High HBT | 0.7853 |
| Biodegradation | Not ready biodegradable | 0.7127 |
| Acute Oral Toxicity | III | 0.8434 |
| Carcinogenicity (Three-class) | Warning | 0.5584 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7458 | LogS |
| Caco-2 Permeability | 2.0726 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4821 | LD50, mol/kg |
| Fish Toxicity | 0.6665 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0704 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | |
|---|---|
| Mechanism of Toxicity | |
| Metabolism | |
| Toxicity Values | |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | |
| Health Effects | |
| Treatment | |
| Reference |
|
From T3DB
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 | Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Toluene - Benzenoid - Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - 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
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Ligand-activated transcription factor. Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Has a preference for poly-unsaturated fatty acids, such as gamma-linoleic acid and eicosapentanoic acid. Once activated by a ligand, the receptor binds to promoter elements of target genes. Regulates the peroxisomal beta-oxidation pathway of fatty acids. Functions as transcription activator for the acyl-CoA oxidase gene. Decreases expression of NPC1L1 once activated by a ligand.
- Gene Name:
- PPARD
- Uniprot ID:
- Q03181
- Molecular Weight:
- 49902.99 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
From T3DB