Natural Product: ENC000648

NPs Basic Information

Download MOL File
Name
2-Ethoxythiazole
Molecular Formula C5H7NOS
IUPAC Name*
2-ethoxy-1,3-thiazole
SMILES
CCOC1=NC=CS1
InChI
InChI=1S/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3
InChIKey
NDUWJHRKDYXRAD-UHFFFAOYSA-N
Synonyms
2-Ethoxythiazole; 15679-19-3; 2-Ethoxy-1,3-thiazole; Thiazole, ethoxy-; Ethyl 2-thiazolyl ether; Thiazole, 2-ethoxy-; 2-Ethoxy thiazole; 2-Thiazolyl ethyl ether; 2-ethoxy-thiazole; FEMA No. 3340; Q3O421Q24K; UNII-Q3O421Q24K; EINECS 239-760-5; SCHEMBL577582; 2-ETHOXYTHIAZOLE [FHFI]; FEMA 3340; DTXSID00166130; 2-Ethoxythiazole, >=99%, FG; ZINC1850626; MFCD00055026; AKOS006341293; CS-W013447; BP-10158; BS-15721; DB-021032; E0669; FT-0637262; D84242; EN300-1196155; 679E193; A809774; Q-100187; Q27286962
CAS 15679-19-3
PubChem CID 61809
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Ethers
          • Direct Parent: Alkyl aryl ethers

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: 129.18 ALogp: 1.6
HBD: 0 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 50.4 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.61

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.055 MDCK Permeability: 0.00005760
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.718

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.864 Plasma Protein Binding (PPB): 69.45%
Volume Distribution (VD): 1.465 Fu: 38.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.974 CYP1A2-substrate: 0.839
CYP2C19-inhibitor: 0.83 CYP2C19-substrate: 0.79
CYP2C9-inhibitor: 0.085 CYP2C9-substrate: 0.643
CYP2D6-inhibitor: 0.044 CYP2D6-substrate: 0.705
CYP3A4-inhibitor: 0.039 CYP3A4-substrate: 0.456

ADMET: Excretion

Clearance (CL): 6.643 Half-life (T1/2): 0.405

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.062
Drug-inuced Liver Injury (DILI): 0.855 AMES Toxicity: 0.091
Rat Oral Acute Toxicity: 0.186 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.43 Carcinogencity: 0.391
Eye Corrosion: 0.786 Eye Irritation: 0.99
Respiratory Toxicity: 0.705
*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
ENC001141 0.364 D07INV 0.218
ENC001365 0.237 D0P0HB 0.205
ENC000577 0.231 D0L7UQ 0.191
ENC000650 0.205 D02CKX 0.170
ENC000106 0.204 D0Q8ZX 0.167
ENC000391 0.204 D0V9JR 0.159
ENC000657 0.200 D01OUE 0.150
ENC000785 0.192 D0XF8W 0.143
ENC000163 0.184 D02NJA 0.143
ENC001061 0.184 D06PQT 0.141
*Note: the compound similarity was calculated by RDKIT.