2-Isopropylphenol
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Basic Info
| Common Name | 2-Isopropylphenol(F05155) |
| 2D Structure | |
| Description | 2-Isopropylphenol is a flavouring ingredient 2-isopropylphenol belongs to the family of Cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. |
| FRCD ID | F05155 |
| CAS Number | 88-69-7 |
| PubChem CID | 6943 |
| Formula | C9H12O |
| IUPAC Name | 2-propan-2-ylphenol |
| InChI Key | CRBJBYGJVIBWIY-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3 |
| Canonical SMILES | CC(C)C1=CC=CC=C1O |
| Isomeric SMILES | CC(C)C1=CC=CC=C1O |
| Synonyms |
2-Isopropylphenol
88-69-7
O-ISOPROPYLPHENOL
o-Hydroxycumene
o-Cumenol
1-Hydroxy-2-isopropylbenzene
2-(1-Methylethyl)phenol
Phenol, o-isopropyl-
Phenol, 2-(1-methylethyl)-
2-(propan-2-yl)phenol
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Cumenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cumenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Cumene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.194 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 98.9 |
| Monoisotopic Mass | 136.089 |
| Exact Mass | 136.089 |
| XLogP | 2.9 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9343 |
| Human Intestinal Absorption | HIA+ | 0.9959 |
| Caco-2 Permeability | Caco2+ | 0.9252 |
| P-glycoprotein Substrate | Non-substrate | 0.7169 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9517 |
| Non-inhibitor | 0.9918 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8924 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8571 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7475 |
| CYP450 2D6 Substrate | Substrate | 0.5916 |
| CYP450 3A4 Substrate | Non-substrate | 0.6106 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8772 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8617 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9371 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8519 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9310 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7533 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9056 |
| Non-inhibitor | 0.9162 | |
| AMES Toxicity | Non AMES toxic | 0.9268 |
| Carcinogens | Non-carcinogens | 0.7631 |
| Fish Toxicity | High FHMT | 0.8751 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9134 |
| Honey Bee Toxicity | High HBT | 0.8059 |
| Biodegradation | Not ready biodegradable | 0.5908 |
| Acute Oral Toxicity | III | 0.7729 |
| Carcinogenicity (Three-class) | Non-required | 0.7231 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5549 | LogS |
| Caco-2 Permeability | 1.7563 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4324 | LD50, mol/kg |
| Fish Toxicity | 0.6634 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6902 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Isolation of Insecticidal Constituent from Ruta graveolens and Structure-Activity Relationship Studies against Stored-Food Pests (Coleoptera). | J Food Prot | 2015 Aug | 26219367 |
| Aquatic toxicity of four alkylphenols (3-tert-butylphenol, 2-isopropylphenol, 3-isopropylphenol, and 4-isopropylphenol) and their binary mixtures to microbes, invertebrates, and fish. | Environ Toxicol | 2004 Feb | 14758593 |
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription factor activity is modulated by bound coactivator and corepressor proteins. Transcription activation is down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3 and ZIPK/DAPK3.
- Gene Name:
- AR
- Uniprot ID:
- P10275
- Molecular Weight:
- 98987.9 Da
- Mechanism of Action:
- Antagonists for AR.
- General Function:
- Zinc ion binding
- Specific Function:
- The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Progesterone receptor isoform B (PRB) is involved activation of c-SRC/MAPK signaling on hormone stimulation.Isoform A: inactive in stimulating c-Src/MAPK signaling on hormone stimulation.Isoform 4: Increases mitochondrial membrane potential and cellular respiration upon stimulation by progesterone.
- Gene Name:
- PGR
- Uniprot ID:
- P06401
- Molecular Weight:
- 98979.96 Da
- Mechanism of Action:
- Weak inhibitor on expression under control of the PR.