2-(2-HYDROXYPHENYL) CYCLOPROPANECARBOXYLIC ACID DELTA LACTONE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-(2-HYDROXYPHENYL) CYCLOPROPANECARBOXYLIC ACID DELTA LACTONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 5617-64-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71586811 |
| IUPAC Name | (1aR,7bS)-1a,7b-dihydro-1H-cyclopropa[c]chromen-2-one |
| InChI | InChI=1S/C10H8O2/c11-10-8-5-7(8)6-3-1-2-4-9(6)12-10/h1-4,7-8H,5H2/t7-,8-/m1/s1 |
| InChI Key | BSNSPNHWEMGXBT-HTQZYQBOSA-N |
| Canonical SMILES | C1C2C1C(=O)OC3=CC=CC=C23 |
| Molecular Formula | C10H8O2 |
| Wikipedia | coumane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.172 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 224.0 |
| 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 G A A A A A A A A A A 0 Q A A A B I A A A A C R A A A A G g A A A A A A D Q S A m A A w D o A A B A C I A i D S C A A C C A A g I A A I i A E G C I g M J j K E M R q C O i C k w B E I q A e I z P D O g A A A A A A I 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 | 160.052 |
| Exact Mass | 160.052 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 2 |
| 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+ | 0.9564 |
| Human Intestinal Absorption | HIA+ | 0.9936 |
| Caco-2 Permeability | Caco2+ | 0.8470 |
| P-glycoprotein Substrate | Non-substrate | 0.6309 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8650 |
| Non-inhibitor | 0.9351 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8461 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5773 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7430 |
| CYP450 2D6 Substrate | Non-substrate | 0.8837 |
| CYP450 3A4 Substrate | Non-substrate | 0.6586 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8381 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6585 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8910 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7290 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9248 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7609 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9597 |
| Non-inhibitor | 0.9343 | |
| AMES Toxicity | Non AMES toxic | 0.6813 |
| Carcinogens | Non-carcinogens | 0.9466 |
| Fish Toxicity | High FHMT | 0.8582 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8876 |
| Honey Bee Toxicity | High HBT | 0.7990 |
| Biodegradation | Not ready biodegradable | 0.5621 |
| Acute Oral Toxicity | II | 0.5059 |
| Carcinogenicity (Three-class) | Non-required | 0.5128 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1654 | LogS |
| Caco-2 Permeability | 1.8755 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6858 | LD50, mol/kg |
| Fish Toxicity | 0.8104 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8158 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzoxepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoxepines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 3,4-dihydrocoumarin - Benzoxepine - Chromane - Benzopyran - 1-benzopyran - Benzenoid - Lactone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). |
From ClassyFire