NPs Basic Information

Name
2-Acetylthiazole
Molecular Formula C5H5NOS
IUPAC Name*
1-(1,3-thiazol-2-yl)ethanone
SMILES
CC(=O)C1=NC=CS1
InChI
InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
InChIKey
MOMFXATYAINJML-UHFFFAOYSA-N
Synonyms
2-Acetylthiazole; 24295-03-2; 1-(1,3-Thiazol-2-yl)ethan-1-one; 1-(1,3-Thiazol-2-yl)ethanone; Ethanone, 1-(2-thiazolyl)-; 1-thiazol-2-yl-ethanone; 2-ACETYL THIAZOLE; 1-(Thiazol-2-yl)ethan-1-one; Methyl 2-thiazolyl ketone; Ketone, methyl 2-thiazolyl; 1-(2-Thiazolyl)ethanone; 2-Thiazolyl methyl ketone; 1-(thiazol-2-yl)ethanone; Thiazole, 2-acetyl; 2-acetylthiazol; 2-acetyl-1,3-thiazole; FEMA No. 3328; MFCD00005324; 16IGS5268I; DSSTox_CID_10162; DSSTox_RID_78838; DSSTox_GSID_30162; acetylthiazole; CAS-24295-03-2; Methyl 5-thiazolyl ketone; 2acetylthiazole; UNII-16IGS5268I; 2 Acetylthiazole; 2-acetyl; 5-acetyl thiazole; thiazole-2-acetyl; 2-acetyl-; EINECS 246-134-5; 1-Thiazol-2-ylmethanone; 2-Acetylthiazole, 99%; 1-(2-thiazolyl)-ethanone; MLS002415692; SCHEMBL247631; 2-ACETYLTHIAZOLE [FHFI]; CHEMBL1589555; DTXSID0030162; 1-(2-Thiazolyl)ethanone, 9CI; FEMA 3328; Methyl 2-thiazolyl ketone, 8CI; 2-ACETYL THIAZOLE [FCC]; 2-Acetylthiazole, >=99%, FG; CHEBI:173474; HMS3039C05; ZINC164484; BCP27129; STR03999; Tox21_202054; Tox21_303515; AKOS005259005; AC-3209; CS-W008970; PB42359; PS-5288; NCGC00091718-01; NCGC00091718-02; NCGC00257353-01; NCGC00259603-01; 2-Thiazolyl methyl ketone2-Acetylthiazole; SMR001370882; SY004958; DB-020350; A1265; AM20090269; FT-0610984; EN300-67228; 95A032; F11223; Q-100310; Q27251815; F0001-0826; Z1069877574; 2 inverted exclamation mark -Chloro-biphenyl-4-carbaldehyde
CAS 24295-03-2
PubChem CID 520108
ChEMBL ID CHEMBL1589555
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Aryl alkyl ketones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 127.17 ALogp: 1.0
HBD: 0 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 58.2 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.539

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.031 MDCK Permeability: 0.00009260
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.019
30% Bioavailability (F30%): 0.216

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.85 Plasma Protein Binding (PPB): 58.12%
Volume Distribution (VD): 0.904 Fu: 63.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.965 CYP1A2-substrate: 0.89
CYP2C19-inhibitor: 0.664 CYP2C19-substrate: 0.43
CYP2C9-inhibitor: 0.062 CYP2C9-substrate: 0.798
CYP2D6-inhibitor: 0.184 CYP2D6-substrate: 0.712
CYP3A4-inhibitor: 0.024 CYP3A4-substrate: 0.27

ADMET: Excretion

Clearance (CL): 4.51 Half-life (T1/2): 0.524

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.389
Drug-inuced Liver Injury (DILI): 0.818 AMES Toxicity: 0.789
Rat Oral Acute Toxicity: 0.466 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.591 Carcinogencity: 0.085
Eye Corrosion: 0.965 Eye Irritation: 0.996
Respiratory Toxicity: 0.979
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.