Natural Product: ENC000657

NPs Basic Information

Download MOL File
Name
4,5-Dimethylthiazole
Molecular Formula C5H7NS
IUPAC Name*
4,5-dimethyl-1,3-thiazole
SMILES
CC1=C(SC=N1)C
InChI
InChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3
InChIKey
UWSONZCNXUSTKW-UHFFFAOYSA-N
Synonyms
4,5-DIMETHYLTHIAZOLE; 3581-91-7; 4,5-Dimethyl-1,3-thiazole; Thiazole, 4,5-dimethyl-; 4,5-dimethyl thiazole; 4,5-dimethyl-thiazole; FEMA No. 3274; MFCD00005336; U3RP5I088G; EINECS 222-703-3; BRN 0105694; UNII-U3RP5I088G; dimethylthiazole, 4,5-; FMOC-D-LYS-OHHCL; 4-27-00-00986 (Beilstein Handbook Reference); 4,5-Dimethylthiazole, 97%; SCHEMBL104484; FEMA 3274; 4,5-Dimethyl-1,3-thiazole #; DTXSID40189348; CHEBI:193947; ZINC407027; AMY23262; 4,5-Dimethylthiazole, >=97%, FG; AKOS005207225; 4,5-DIMETHYL THIAZOLE [FHFI]; CS-W011256; (trichloromethyl)-Phosphonous dichloride; BP-10468; CS-17342; BB 0263152; D2142; FT-0617208; EN300-50400; A822988; Q-100428; Q27290649
CAS 3581-91-7
PubChem CID 62510
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azoles
        • Subclass: Thiazoles
          • Direct Parent: 4,5-disubstituted thiazol

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 113.18 ALogp: 1.8
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 41.1 Aromatic Rings: 1
Heavy Atoms: 7 QED Weighted: 0.503

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.34 MDCK Permeability: 0.00003940
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.462
30% Bioavailability (F30%): 0.741

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.954 Plasma Protein Binding (PPB): 56.33%
Volume Distribution (VD): 0.992 Fu: 49.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.853 CYP1A2-substrate: 0.917
CYP2C19-inhibitor: 0.106 CYP2C19-substrate: 0.834
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.409
CYP2D6-inhibitor: 0.209 CYP2D6-substrate: 0.498
CYP3A4-inhibitor: 0.017 CYP3A4-substrate: 0.483

ADMET: Excretion

Clearance (CL): 9.804 Half-life (T1/2): 0.632

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.114
Drug-inuced Liver Injury (DILI): 0.669 AMES Toxicity: 0.266
Rat Oral Acute Toxicity: 0.067 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.294 Carcinogencity: 0.491
Eye Corrosion: 0.973 Eye Irritation: 0.994
Respiratory Toxicity: 0.769
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000646 0.333 D06PQT 0.190
ENC003532 0.326 D02LDV 0.183
ENC000599 0.281 D07MUN 0.182
ENC000577 0.257 D0V5IW 0.178
ENC000177 0.243 D0S1NZ 0.171
ENC000240 0.242 D0D7EN 0.167
ENC000092 0.216 D02NJA 0.161
ENC000477 0.216 D0A2ZX 0.159
ENC000179 0.206 D0N0OU 0.154
ENC000239 0.206 D09TBD 0.153
*Note: the compound similarity was calculated by RDKIT.