3-PHENYLPROPYL FORMATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-PHENYLPROPYL FORMATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 104-64-3 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61010 |
| IUPAC Name | 3-phenylpropyl formate |
| InChI | InChI=1S/C10H12O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2 |
| InChI Key | AMHRXSOVSAQOKL-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CCCOC=O |
| Molecular Formula | C10H12O2 |
| Wikipedia | 3-phenylpropyl formate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 164.204 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 117.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 A A A A D A C g m A M w C I A A B A C I A i B C i 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 I 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 | 26.3 |
| Monoisotopic Mass | 164.084 |
| Exact Mass | 164.084 |
| 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+ | 0.9815 |
| Human Intestinal Absorption | HIA+ | 0.9864 |
| Caco-2 Permeability | Caco2+ | 0.8337 |
| P-glycoprotein Substrate | Non-substrate | 0.8270 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9492 |
| Non-inhibitor | 0.9634 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7742 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7186 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8414 |
| CYP450 2D6 Substrate | Non-substrate | 0.9253 |
| CYP450 3A4 Substrate | Non-substrate | 0.7447 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6623 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8713 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9440 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6870 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9753 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7527 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8971 |
| Non-inhibitor | 0.9652 | |
| AMES Toxicity | Non AMES toxic | 0.9371 |
| Carcinogens | Non-carcinogens | 0.7283 |
| Fish Toxicity | High FHMT | 0.5293 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9908 |
| Honey Bee Toxicity | High HBT | 0.7206 |
| Biodegradation | Ready biodegradable | 0.9382 |
| Acute Oral Toxicity | III | 0.8665 |
| Carcinogenicity (Three-class) | Non-required | 0.6056 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7495 | LogS |
| Caco-2 Permeability | 1.8000 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6377 | LD50, mol/kg |
| Fish Toxicity | 0.9506 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5108 | 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 - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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