NPs Basic Information
|
Name |
N-(3-Oxobutyl)-tyrosine
|
| Molecular Formula | C13H17NO4 | |
| IUPAC Name* |
3-(4-hydroxyphenyl)-2-(3-oxobutylamino)propanoic acid
|
|
| SMILES |
CC(=O)CCNC(CC1=CC=C(C=C1)O)C(=O)O
|
|
| InChI |
InChI=1S/C13H17NO4/c1-9(15)6-7-14-12(13(17)18)8-10-2-4-11(16)5-3-10/h2-5,12,14,16H,6-8H2,1H3,(H,17,18)
|
|
| InChIKey |
UTJBBUZXYRKCRR-UHFFFAOYSA-N
|
|
| Synonyms |
N-(3-Oxobutyl)-tyrosine
|
|
| CAS | NA | |
| PubChem CID | 133052748 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 251.28 | ALogp: | -1.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.681 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.782 | MDCK Permeability: | 0.00000480 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.058 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.121 | Plasma Protein Binding (PPB): | 29.57% |
| Volume Distribution (VD): | 0.684 | Fu: | 77.44% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.103 |
| CYP2C19-inhibitor: | 0.054 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.874 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.75 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.048 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.579 | Half-life (T1/2): | 0.861 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.372 |
| Drug-inuced Liver Injury (DILI): | 0.065 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.08 | Maximum Recommended Daily Dose: | 0.136 |
| Skin Sensitization: | 0.195 | Carcinogencity: | 0.137 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.04 |
| Respiratory Toxicity: | 0.061 |
——————————————————————————————————————————
*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 | ||
| ENC000129 |  |
0.527 | D01CRB |  |
0.527 | ||
| ENC002436 |  |
0.522 | D0B3QM |  |
0.433 | ||
| ENC000870 |  |
0.491 | D0W1RY |  |
0.429 | ||
| ENC000006 |  |
0.463 | D02AQY |  |
0.403 | ||
| ENC005220 |  |
0.452 | D0U5QK |  |
0.386 | ||
| ENC006122 |  |
0.441 | D0R1QE |  |
0.369 | ||
| ENC001422 |  |
0.441 | D04XEG |  |
0.341 | ||
| ENC005812 |  |
0.429 | D0L0SW |  |
0.340 | ||
| ENC000717 |  |
0.429 | D0J7RK |  |
0.337 | ||
| ENC005811 |  |
0.429 | D0RA5Q |  |
0.333 | ||