NPs Basic Information
|
Name |
Valyl-arginine
|
| Molecular Formula | C11H23N5O3 | |
| IUPAC Name* |
2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoic acid
|
|
| SMILES |
CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)O)N
|
|
| InChI |
InChI=1S/C11H23N5O3/c1-6(2)8(12)9(17)16-7(10(18)19)4-3-5-15-11(13)14/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H4,13,14,15)
|
|
| InChIKey |
IBIDRSSEHFLGSD-UHFFFAOYSA-N
|
|
| Synonyms |
valyl-arginine; SCHEMBL7242707; STK370870; AKOS005445663
|
|
| CAS | NA | |
| PubChem CID | 4266827 | |
| 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: | 273.33 | ALogp: | -4.6 |
| HBD: | 5 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 157.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.22 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.422 | MDCK Permeability: | 0.00228767 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.924 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.592 | Plasma Protein Binding (PPB): | 4.87% |
| Volume Distribution (VD): | 0.529 | Fu: | 88.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.026 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.048 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.015 |
| CYP2D6-inhibitor: | 0.037 | CYP2D6-substrate: | 0.179 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.044 |
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ADMET: Excretion
| Clearance (CL): | 3.018 | Half-life (T1/2): | 0.377 |
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ADMET: Toxicity
| hERG Blockers: | 0.138 | Human Hepatotoxicity (H-HT): | 0.142 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.099 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.205 | Carcinogencity: | 0.065 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.021 |
| Respiratory Toxicity: | 0.264 |
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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 | ||
| ENC002789 |  |
0.578 | D0F5DO |  |
0.509 | ||
| ENC000142 |  |
0.509 | D07WXE |  |
0.475 | ||
| ENC001904 |  |
0.429 | D09PPG |  |
0.344 | ||
| ENC002451 |  |
0.424 | D0Z0MG |  |
0.344 | ||
| ENC001902 |  |
0.351 | D0TP2W |  |
0.328 | ||
| ENC000937 |  |
0.286 | D0RA5Q |  |
0.317 | ||
| ENC000795 |  |
0.283 | D01JIA |  |
0.298 | ||
| ENC002070 |  |
0.276 | D07UWV |  |
0.283 | ||
| ENC005538 |  |
0.273 | D0UP9M |  |
0.283 | ||
| ENC000810 |  |
0.273 | D02HFD |  |
0.278 | ||