NPs Basic Information
|
Name |
2-Thiazoleamine, 4-(tetrahydro-2-oxofuran-5-yl)-
|
| Molecular Formula | C7H8N2O2S | |
| IUPAC Name* |
5-(2-amino-1,3-thiazol-4-yl)oxolan-2-one
|
|
| SMILES |
C1CC(=O)OC1C2=CSC(=N2)N
|
|
| InChI |
InChI=1S/C7H8N2O2S/c8-7-9-4(3-12-7)5-1-2-6(10)11-5/h3,5H,1-2H2,(H2,8,9)
|
|
| InChIKey |
USJWFSHCKJEMBK-UHFFFAOYSA-N
|
|
| Synonyms |
2-Thiazoleamine, 4-(tetrahydro-2-oxofuran-5-yl)-; 5-(2-Amino-1,3-thiazol-4-yl)dihydro-2(3H)-furanone #
|
|
| CAS | NA | |
| PubChem CID | 582149 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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 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: | 184.22 | ALogp: | 0.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.672 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.184 | MDCK Permeability: | 0.00105458 |
| Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.151 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.994 | Plasma Protein Binding (PPB): | 19.07% |
| Volume Distribution (VD): | 0.776 | Fu: | 76.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.444 | CYP1A2-substrate: | 0.538 |
| CYP2C19-inhibitor: | 0.319 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.225 |
| CYP2D6-inhibitor: | 0.085 | CYP2D6-substrate: | 0.313 |
| CYP3A4-inhibitor: | 0.077 | CYP3A4-substrate: | 0.215 |
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ADMET: Excretion
| Clearance (CL): | 4.499 | Half-life (T1/2): | 0.822 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.957 |
| Drug-inuced Liver Injury (DILI): | 0.956 | AMES Toxicity: | 0.593 |
| Rat Oral Acute Toxicity: | 0.917 | Maximum Recommended Daily Dose: | 0.482 |
| Skin Sensitization: | 0.309 | Carcinogencity: | 0.936 |
| Eye Corrosion: | 0.083 | Eye Irritation: | 0.723 |
| Respiratory Toxicity: | 0.879 |
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*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 | ||
| ENC005254 |  |
0.352 | D0G8NN |  |
0.233 | ||
| ENC005255 |  |
0.333 | D0Z9QR |  |
0.226 | ||
| ENC000238 |  |
0.325 | D0MM2L |  |
0.219 | ||
| ENC000456 |  |
0.273 | D0S9SD |  |
0.219 | ||
| ENC005694 |  |
0.255 | D0Y7BD |  |
0.212 | ||
| ENC004714 |  |
0.254 | D0Z8AA |  |
0.211 | ||
| ENC003112 |  |
0.254 | D0WS1X |  |
0.207 | ||
| ENC003462 |  |
0.237 | D07TQV |  |
0.206 | ||
| ENC000899 |  |
0.228 | D0D5GG |  |
0.203 | ||
| ENC000525 |  |
0.226 | D05JDR |  |
0.200 | ||