Natural Product: ENC000646

NPs Basic Information

Download MOL File
Name
2,4,5-Trimethylthiazole
Molecular Formula C6H9NS
IUPAC Name*
2,4,5-trimethyl-1,3-thiazole
SMILES
CC1=C(SC(=N1)C)C
InChI
InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3
InChIKey
BAMPVSWRQZNDQC-UHFFFAOYSA-N
Synonyms
2,4,5-Trimethylthiazole; 13623-11-5; Trimethylthiazole; Thiazole, trimethyl-; trimethyl thiazole; 2,4,5-Trimethyl-1,3-thiazole; Thiazole, 2,4,5-trimethyl-; FEMA No. 3325; trimethyl-1,3-thiazole; 2,4,5-trimethyl thiazole; NSC-170614; 6393273PE0; trimethyl-thiazole; UNII-6393273PE0; EINECS 237-107-9; MFCD00005332; NSC 170614; 2,5-Trimethylthiazole; 2,4,5-trimethylthiazol; Thiazole,4,5-trimethyl-; 2,4,5-Trimethyl-Thiazole; SCHEMBL77218; DTXSID5065564; CHEBI:78738; FEMA 3325; 2,4,5-Trimethylthiazole, 98%; ZINC407028; THIAZOLE, 2,4,5-TRIMETHYL; 2,4,5-Trimethyl-1,3-thiazole #; NSC170614; AKOS015842579; 2,4,5-Trimethylthiazole, >=98%, FG; BS-42217; 2,4,5-TRIMETHYL THIAZOLE [FHFI]; DB-003801; CS-0153587; FT-0609820; T1068; Thiazole, 2,4,5-trimethyl- (8CI)(9CI); D92445; EN300-722349; A807044; Q-100138; Q27147934
CAS 13623-11-5
PubChem CID 61653
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: 2,4,5-trisubstituted thia

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: 127.21 ALogp: 2.2
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 41.1 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.522

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.341 MDCK Permeability: 0.00002980
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.509
30% Bioavailability (F30%): 0.826

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.989 Plasma Protein Binding (PPB): 60.19%
Volume Distribution (VD): 1.967 Fu: 26.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.791 CYP1A2-substrate: 0.943
CYP2C19-inhibitor: 0.435 CYP2C19-substrate: 0.839
CYP2C9-inhibitor: 0.056 CYP2C9-substrate: 0.432
CYP2D6-inhibitor: 0.091 CYP2D6-substrate: 0.682
CYP3A4-inhibitor: 0.042 CYP3A4-substrate: 0.61

ADMET: Excretion

Clearance (CL): 7.998 Half-life (T1/2): 0.27

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.078
Drug-inuced Liver Injury (DILI): 0.537 AMES Toxicity: 0.064
Rat Oral Acute Toxicity: 0.041 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.201 Carcinogencity: 0.808
Eye Corrosion: 0.972 Eye Irritation: 0.993
Respiratory Toxicity: 0.433
*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
ENC000477 0.343 D0A5SE 0.174
ENC000657 0.333 D05YBZ 0.172
ENC000180 0.250 D0U3DU 0.167
ENC000242 0.250 D0X0RI 0.167
ENC001348 0.250 D0U2CV 0.167
ENC000364 0.250 D06PQT 0.164
ENC000909 0.243 D0H6VY 0.163
ENC000181 0.237 D06GIP 0.163
ENC000342 0.237 D01PJR 0.160
ENC000240 0.229 D02LDV 0.159
*Note: the compound similarity was calculated by RDKIT.