ALPHA-PROPYLPHENETHYL ALCOHOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALPHA-PROPYLPHENETHYL ALCOHOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 705-73-7 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61202 |
| IUPAC Name | 1-phenylpentan-2-ol |
| InChI | InChI=1S/C11H16O/c1-2-6-11(12)9-10-7-4-3-5-8-10/h3-5,7-8,11-12H,2,6,9H2,1H3 |
| InChI Key | FCURFTSXOIATDW-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(CC1=CC=CC=C1)O |
| Molecular Formula | C11H16O |
| Wikipedia | 1-phenyl-2-pentanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 164.248 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 106.0 |
| 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 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 B S g m A I y A I A A A g 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 M C K A E R C A Y A A k w A E I i A e A w O A O 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 A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 164.12 |
| Exact Mass | 164.12 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9625 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8520 |
| P-glycoprotein Substrate | Non-substrate | 0.5785 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8488 |
| Non-inhibitor | 0.9336 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8923 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4986 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8098 |
| CYP450 2D6 Substrate | Non-substrate | 0.8350 |
| CYP450 3A4 Substrate | Non-substrate | 0.6976 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5817 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8804 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8825 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8006 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9193 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7766 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7423 |
| Non-inhibitor | 0.6922 | |
| AMES Toxicity | Non AMES toxic | 0.9566 |
| Carcinogens | Non-carcinogens | 0.7015 |
| Fish Toxicity | High FHMT | 0.6401 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9811 |
| Honey Bee Toxicity | High HBT | 0.6510 |
| Biodegradation | Ready biodegradable | 0.7798 |
| Acute Oral Toxicity | III | 0.8142 |
| Carcinogenicity (Three-class) | Non-required | 0.5734 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9076 | LogS |
| Caco-2 Permeability | 1.7156 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0904 | LD50, mol/kg |
| Fish Toxicity | 1.4086 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2851 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire