3-acetyl-2,5-dimethylthiophene
General Information
Chemical name | 3-acetyl-2,5-dimethylthiophene |
CAS number | 2530-10-1 |
JECFA number | 11603 |
Flavouring type | substances |
FL No. | 15.024 |
Mixture | No |
Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF2D Structure | |
CID | 520191 |
IUPAC Name | 1-(2,5-dimethylthiophen-3-yl)ethanone |
InChI | InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3 |
InChI Key | PUSJAEJRDNPYKM-UHFFFAOYSA-N |
Canonical SMILES | CC1=CC(=C(S1)C)C(=O)C |
Molecular Formula | C8H10OS |
Wikipedia | 3-acetyl-2,5-dimethylthiophene |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 154.227 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 1 |
Complexity | 144.0 |
CACTVS Substructure Key Fingerprint | A A A D c c B w I 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 A A A A D A S A 2 A A y A Y A A A A i M A q B S A A A D A I A k C B B A i B k A A M g I I D K g F R C A A Q A g g A A o i Y c I A A 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 | 45.3 |
Monoisotopic Mass | 154.045 |
Exact Mass | 154.045 |
XLogP3 | None |
XLogP3-AA | 2.1 |
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+ | 0.9885 |
Human Intestinal Absorption | HIA+ | 0.9963 |
Caco-2 Permeability | Caco2+ | 0.7010 |
P-glycoprotein Substrate | Non-substrate | 0.7320 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.7817 |
Non-inhibitor | 0.9143 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8894 |
Distribution | ||
Subcellular localization | Mitochondria | 0.7162 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.6942 |
CYP450 2D6 Substrate | Non-substrate | 0.8435 |
CYP450 3A4 Substrate | Non-substrate | 0.6915 |
CYP450 1A2 Inhibitor | Inhibitor | 0.6581 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.7662 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.8953 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.5664 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9046 |
CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7626 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9766 |
Non-inhibitor | 0.9095 | |
AMES Toxicity | Non AMES toxic | 0.7573 |
Carcinogens | Non-carcinogens | 0.6752 |
Fish Toxicity | High FHMT | 0.6562 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9496 |
Honey Bee Toxicity | High HBT | 0.7771 |
Biodegradation | Not ready biodegradable | 0.6007 |
Acute Oral Toxicity | III | 0.7745 |
Carcinogenicity (Three-class) | Non-required | 0.4235 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -2.0078 | LogS |
Caco-2 Permeability | 1.7891 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.1517 | LD50, mol/kg |
Fish Toxicity | 1.5349 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.3622 | 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 - 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