NPs Basic Information
|
Name |
Glulisine A
|
| Molecular Formula | C11H19N3O2 | |
| IUPAC Name* |
3-[5-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-pyrazin-2-yl]propanamide
|
|
| SMILES |
CC(C)CC1=CNC(C(=O)N1)CCC(=O)N
|
|
| InChI |
InChI=1S/C11H19N3O2/c1-7(2)5-8-6-13-9(11(16)14-8)3-4-10(12)15/h6-7,9,13H,3-5H2,1-2H3,(H2,12,15)(H,14,16)
|
|
| InChIKey |
VBSSYYRKWADWMM-UHFFFAOYSA-N
|
|
| Synonyms |
Glulisine A
|
|
| CAS | NA | |
| PubChem CID | 139589551 | |
| 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: | 225.29 | ALogp: | 0.3 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 84.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.641 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.922 | MDCK Permeability: | 0.00001980 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.024 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.352 | Plasma Protein Binding (PPB): | 8.09% |
| Volume Distribution (VD): | 0.92 | Fu: | 85.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.06 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.494 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.221 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.194 |
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ADMET: Excretion
| Clearance (CL): | 4.572 | Half-life (T1/2): | 0.515 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.899 |
| Drug-inuced Liver Injury (DILI): | 0.081 | AMES Toxicity: | 0.966 |
| Rat Oral Acute Toxicity: | 0.232 | Maximum Recommended Daily Dose: | 0.241 |
| Skin Sensitization: | 0.545 | Carcinogencity: | 0.899 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.132 |
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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 | ||
| ENC002473 |  |
0.410 | D0R6BR |  |
0.250 | ||
| ENC004530 |  |
0.310 | D01HNL |  |
0.241 | ||
| ENC002257 |  |
0.283 | D0CT4D |  |
0.239 | ||
| ENC000376 |  |
0.277 | D05BQK |  |
0.232 | ||
| ENC004273 |  |
0.273 | D00WUF |  |
0.224 | ||
| ENC000990 |  |
0.269 | D0R1QE |  |
0.221 | ||
| ENC002212 |  |
0.269 | D01UXC |  |
0.218 | ||
| ENC004272 |  |
0.261 | D01JIA |  |
0.214 | ||
| ENC005482 |  |
0.254 | D0F0YZ |  |
0.214 | ||
| ENC004719 |  |
0.250 | D00MYT |  |
0.214 | ||