4-PHENYL-2-BUTANOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-PHENYL-2-BUTANOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 2344-70-9 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61302 |
| IUPAC Name | 4-phenylbutan-2-ol |
| InChI | InChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3 |
| InChI Key | GDWRKZLROIFUML-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCC1=CC=CC=C1)O |
| Molecular Formula | C10H14O |
| Wikipedia | 4-phenyl-2-butanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.221 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 95.0 |
| 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 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 g A A I i A e A w K 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 | 150.104 |
| Exact Mass | 150.104 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9710 |
| Human Intestinal Absorption | HIA+ | 0.9965 |
| Caco-2 Permeability | Caco2+ | 0.8743 |
| P-glycoprotein Substrate | Non-substrate | 0.6207 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9217 |
| Non-inhibitor | 0.9715 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8482 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5319 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7559 |
| CYP450 2D6 Substrate | Non-substrate | 0.7912 |
| CYP450 3A4 Substrate | Non-substrate | 0.7097 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6152 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9402 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8791 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8129 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9226 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8931 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7966 |
| Non-inhibitor | 0.8935 | |
| AMES Toxicity | Non AMES toxic | 0.9315 |
| Carcinogens | Non-carcinogens | 0.7730 |
| Fish Toxicity | High FHMT | 0.7500 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8984 |
| Honey Bee Toxicity | High HBT | 0.6744 |
| Biodegradation | Ready biodegradable | 0.8119 |
| Acute Oral Toxicity | III | 0.6275 |
| Carcinogenicity (Three-class) | Non-required | 0.6932 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8372 | LogS |
| Caco-2 Permeability | 1.7619 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8067 | LD50, mol/kg |
| Fish Toxicity | 1.2190 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3610 | 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