4-Isopropylphenol
Relevant Data
Food Additives Approved in the United States:
General Information
| Chemical name | 4-Isopropylphenol |
| CAS number | 99-89-8 |
| Flavouring type | substances |
| FL No. | 04.073 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7465 |
| IUPAC Name | 4-propan-2-ylphenol |
| InChI | InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3 |
| InChI Key | YQUQWHNMBPIWGK-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C1=CC=C(C=C1)O |
| Molecular Formula | C9H12O |
| Wikipedia | p-isopropylphenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.194 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 90.9 |
| 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 N A O o A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 136.089 |
| Exact Mass | 136.089 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8870 |
| Human Intestinal Absorption | HIA+ | 0.9962 |
| Caco-2 Permeability | Caco2+ | 0.9115 |
| P-glycoprotein Substrate | Non-substrate | 0.7212 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9678 |
| Non-inhibitor | 0.9907 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8913 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7706 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7619 |
| CYP450 2D6 Substrate | Non-substrate | 0.6812 |
| CYP450 3A4 Substrate | Non-substrate | 0.6216 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6879 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9147 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9541 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9280 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9246 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8935 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9036 |
| Non-inhibitor | 0.9420 | |
| AMES Toxicity | Non AMES toxic | 0.9561 |
| Carcinogens | Non-carcinogens | 0.6950 |
| Fish Toxicity | High FHMT | 0.8323 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9390 |
| Honey Bee Toxicity | High HBT | 0.8418 |
| Biodegradation | Not ready biodegradable | 0.5399 |
| Acute Oral Toxicity | III | 0.7928 |
| Carcinogenicity (Three-class) | Non-required | 0.7456 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6626 | LogS |
| Caco-2 Permeability | 1.6510 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1928 | LD50, mol/kg |
| Fish Toxicity | 1.1365 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5947 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| 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-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. |
From ClassyFire