NPs Basic Information
|
Name |
Asparaginase
|
| Molecular Formula | C4H7N2O3- | |
| IUPAC Name* |
2,4-diamino-4-oxobutanoate
|
|
| SMILES |
C(C(C(=O)[O-])N)C(=O)N
|
|
| InChI |
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1
|
|
| InChIKey |
DCXYFEDJOCDNAF-UHFFFAOYSA-M
|
|
| Synonyms |
asparaginate; asparagine anion; 2,4-diamino-4-oxobutanoate; Asparaginase; Asp(-); CHEBI:32660; Q27115042
|
|
| CAS | 9015-68-3 | |
| PubChem CID | 5460875 | |
| ChEMBL ID | CHEMBL2108989 |
*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: | 131.11 | ALogp: | -2.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 109.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.44 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.156 | MDCK Permeability: | 0.00461820 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.843 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.68 | Plasma Protein Binding (PPB): | 7.86% |
| Volume Distribution (VD): | 0.366 | Fu: | 90.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.032 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.046 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.199 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.141 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.021 |
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ADMET: Excretion
| Clearance (CL): | 7.664 | Half-life (T1/2): | 0.395 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.014 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.005 |
| Skin Sensitization: | 0.208 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.076 |
| Respiratory Toxicity: | 0.078 |
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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 | ||
| ENC000376 |  |
0.345 | D01JIA |  |
0.424 | ||
| ENC001608 |  |
0.333 | D00ENY |  |
0.306 | ||
| ENC000795 |  |
0.282 | D0X5SI |  |
0.282 | ||
| ENC002789 |  |
0.276 | D07WXE |  |
0.277 | ||
| ENC000142 |  |
0.262 | D0F5DO |  |
0.262 | ||
| ENC000137 |  |
0.250 | D0F1GS |  |
0.258 | ||
| ENC000067 |  |
0.250 | D0Z4NI |  |
0.258 | ||
| ENC002634 |  |
0.239 | D02UDJ |  |
0.258 | ||
| ENC001220 |  |
0.233 | D03RCJ |  |
0.257 | ||
| ENC000539 |  |
0.231 | D02XBW |  |
0.250 | ||