5-PHENYLPENTANOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 5-PHENYLPENTANOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 10521-91-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61523 |
| IUPAC Name | 5-phenylpentan-1-ol |
| InChI | InChI=1S/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2 |
| InChI Key | DPZMVZIQRMVBBW-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CCCCCO |
| Molecular Formula | C11H16O |
| Wikipedia | 5-phenylpentanol |
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 | 5 |
| Complexity | 95.2 |
| 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 A C g m A I w 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 g A A 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 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9423 |
| Human Intestinal Absorption | HIA+ | 0.9870 |
| Caco-2 Permeability | Caco2+ | 0.7069 |
| P-glycoprotein Substrate | Non-substrate | 0.7214 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9490 |
| Non-inhibitor | 0.9415 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7652 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5643 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8058 |
| CYP450 2D6 Substrate | Non-substrate | 0.8511 |
| CYP450 3A4 Substrate | Non-substrate | 0.7862 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7674 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8183 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8931 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8699 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9088 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8661 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7278 |
| Non-inhibitor | 0.8566 | |
| AMES Toxicity | Non AMES toxic | 0.9127 |
| Carcinogens | Non-carcinogens | 0.8191 |
| Fish Toxicity | High FHMT | 0.7449 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9904 |
| Honey Bee Toxicity | High HBT | 0.6804 |
| Biodegradation | Ready biodegradable | 0.8257 |
| Acute Oral Toxicity | III | 0.8735 |
| Carcinogenicity (Three-class) | Non-required | 0.6793 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2279 | LogS |
| Caco-2 Permeability | 1.7476 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0210 | LD50, mol/kg |
| Fish Toxicity | 1.8111 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5784 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Fatty alcohol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire