1-PHENYL-3-METHYL-3-PENTANOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 1-PHENYL-3-METHYL-3-PENTANOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 10415-87-9 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61516 |
| IUPAC Name | 3-methyl-1-phenylpentan-3-ol |
| InChI | InChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3 |
| InChI Key | AEJRTNBCFUOSEM-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)(CCC1=CC=CC=C1)O |
| Molecular Formula | C12H18O |
| Wikipedia | 3-methyl-1-phenyl-3-pentanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.275 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 138.0 |
| 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 E S A m A A 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 I 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 | 178.136 |
| Exact Mass | 178.136 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9892 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.8400 |
| P-glycoprotein Substrate | Substrate | 0.5637 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8690 |
| Non-inhibitor | 0.9332 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8901 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4798 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8304 |
| CYP450 2D6 Substrate | Non-substrate | 0.8226 |
| CYP450 3A4 Substrate | Non-substrate | 0.5776 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5263 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7596 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8059 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8057 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7507 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8042 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9132 |
| Non-inhibitor | 0.5722 | |
| AMES Toxicity | Non AMES toxic | 0.9700 |
| Carcinogens | Non-carcinogens | 0.6808 |
| Fish Toxicity | High FHMT | 0.7246 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9859 |
| Honey Bee Toxicity | High HBT | 0.6691 |
| Biodegradation | Not ready biodegradable | 0.6962 |
| Acute Oral Toxicity | III | 0.9193 |
| Carcinogenicity (Three-class) | Non-required | 0.6629 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1559 | LogS |
| Caco-2 Permeability | 1.7032 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7498 | LD50, mol/kg |
| Fish Toxicity | 1.3173 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3237 | 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 - Tertiary 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