OCTAHYDROCOUMARIN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | OCTAHYDROCOUMARIN |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 4430-31-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20487 |
| IUPAC Name | 3,4,4a,5,6,7,8,8a-octahydrochromen-2-one |
| InChI | InChI=1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2 |
| InChI Key | MSFLYJIWLHSQLG-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC2C(C1)CCC(=O)O2 |
| Molecular Formula | C9H14O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.209 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 165.0 |
| 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 0 Q A A A A A A A A A C Q A A A A G g A A A A A A D R S g g A I A C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A G I z K D O A A A A A A A A A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 154.099 |
| Exact Mass | 154.099 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9523 |
| Human Intestinal Absorption | HIA+ | 0.9916 |
| Caco-2 Permeability | Caco2+ | 0.8000 |
| P-glycoprotein Substrate | Non-substrate | 0.6918 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8152 |
| Non-inhibitor | 0.8386 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7592 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5111 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8276 |
| CYP450 2D6 Substrate | Non-substrate | 0.8579 |
| CYP450 3A4 Substrate | Non-substrate | 0.6327 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6009 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7485 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9626 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5330 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9009 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9513 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7496 |
| Non-inhibitor | 0.9076 | |
| AMES Toxicity | Non AMES toxic | 0.9722 |
| Carcinogens | Non-carcinogens | 0.9571 |
| Fish Toxicity | Low FHMT | 0.5435 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6121 |
| Honey Bee Toxicity | High HBT | 0.7900 |
| Biodegradation | Not ready biodegradable | 0.7288 |
| Acute Oral Toxicity | III | 0.8869 |
| Carcinogenicity (Three-class) | Non-required | 0.5739 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1447 | LogS |
| Caco-2 Permeability | 1.5333 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6286 | LD50, mol/kg |
| Fish Toxicity | 2.0053 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4640 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzopyrans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzopyrans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Benzopyran - Delta_valerolactone - Delta valerolactone - Oxane - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
From ClassyFire