1-(3-HYDROXY-5-METHYL-2-THIENYL)ETHANONE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 1-(3-HYDROXY-5-METHYL-2-THIENYL)ETHANONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 133860-42-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14837639 |
| IUPAC Name | 1-(3-hydroxy-5-methylthiophen-2-yl)ethanone |
| InChI | InChI=1S/C7H8O2S/c1-4-3-6(9)7(10-4)5(2)8/h3,9H,1-2H3 |
| InChI Key | IOOPSZCABYNBDZ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(S1)C(=O)C)O |
| Molecular Formula | C7H8O2S |
| Wikipedia | 1-(3-hydroxy-5-methyl-2-thienyl)ethanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.199 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 147.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A B A A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A B g A A A G g Q A C A A A C A S A 0 A A y B 4 A A A g i M A K B S A A A D A I A k K B B A i B s G C M g I J j a i F R K A U U A k o B A o m Q c I 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 A A A A A A A = = |
| Topological Polar Surface Area | 65.5 |
| Monoisotopic Mass | 156.025 |
| Exact Mass | 156.025 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9612 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7023 |
| P-glycoprotein Substrate | Non-substrate | 0.7153 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9290 |
| Non-inhibitor | 0.9724 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8958 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8510 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6595 |
| CYP450 2D6 Substrate | Non-substrate | 0.8266 |
| CYP450 3A4 Substrate | Non-substrate | 0.6912 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5664 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9100 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9250 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7236 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9058 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5442 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9750 |
| Non-inhibitor | 0.9485 | |
| AMES Toxicity | Non AMES toxic | 0.8060 |
| Carcinogens | Non-carcinogens | 0.8036 |
| Fish Toxicity | High FHMT | 0.8113 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9749 |
| Honey Bee Toxicity | High HBT | 0.8085 |
| Biodegradation | Ready biodegradable | 0.6485 |
| Acute Oral Toxicity | III | 0.7689 |
| Carcinogenicity (Three-class) | Non-required | 0.6108 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6632 | LogS |
| Caco-2 Permeability | 1.6608 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2638 | LD50, mol/kg |
| Fish Toxicity | 1.0754 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4182 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones |
| Direct Parent | Aryl alkyl ketones |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - 2,3,5-trisubstituted thiophene - Heteroaromatic compound - Vinylogous acid - Thiophene - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
From ClassyFire