NPs Basic Information
|
Name |
Pyrazolone
|
| Molecular Formula | C3H2N2O | |
| IUPAC Name* |
pyrazol-3-one
|
|
| SMILES |
C1=CN=NC1=O
|
|
| InChI |
InChI=1S/C3H2N2O/c6-3-1-2-4-5-3/h1-2H
|
|
| InChIKey |
JEXVQSWXXUJEMA-UHFFFAOYSA-N
|
|
| Synonyms |
pyrazolone; Pyrazol-3-one; 3H-Pyrazol-3-one; 39455-90-8; oxodiazole; oxo-pyrazole; DTXSID80960092; ZINC34604143; AKOS006279659; SB12164
|
|
| CAS | 39455-90-8 | |
| PubChem CID | 11513733 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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|
|---|
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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: | 82.06 | ALogp: | 0.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 41.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 6 | QED Weighted: | 0.427 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.548 | MDCK Permeability: | 0.00002070 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.983 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.999 | Plasma Protein Binding (PPB): | 70.22% |
| Volume Distribution (VD): | 0.767 | Fu: | 42.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.474 | CYP1A2-substrate: | 0.157 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.643 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.507 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.687 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.137 |
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ADMET: Excretion
| Clearance (CL): | 3.338 | Half-life (T1/2): | 0.808 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.143 |
| Drug-inuced Liver Injury (DILI): | 0.581 | AMES Toxicity: | 0.96 |
| Rat Oral Acute Toxicity: | 0.907 | Maximum Recommended Daily Dose: | 0.146 |
| Skin Sensitization: | 0.782 | Carcinogencity: | 0.802 |
| Eye Corrosion: | 0.92 | Eye Irritation: | 0.991 |
| Respiratory Toxicity: | 0.907 |
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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 | ||
| ENC000910 |  |
0.182 | D04KYY |  |
0.179 | ||
| ENC001061 |  |
0.182 | D0XF8W |  |
0.167 | ||
| ENC000721 |  |
0.179 | D0S5WG |  |
0.139 | ||
| ENC000678 |  |
0.156 | D06NVJ |  |
0.135 | ||
| ENC000243 |  |
0.156 | D02NJA |  |
0.133 | ||
| ENC000599 |  |
0.147 | D0N0OU |  |
0.132 | ||
| ENC000065 |  |
0.147 | D09XQF |  |
0.125 | ||
| ENC001141 |  |
0.147 | D06DLI |  |
0.125 | ||
| ENC001883 |  |
0.146 | D0D5GG |  |
0.125 | ||
| ENC005124 |  |
0.146 | D0TY5N |  |
0.125 | ||