NPs Basic Information
|
Name |
2S,3S-acetyl-β-methyltryptophan
|
| Molecular Formula | C14H16N2O3 | |
| IUPAC Name* |
2-acetamido-3-(1H-indol-3-yl)butanoicacid
|
|
| SMILES |
CC(=O)NC(C(=O)O)C(C)c1c[nH]c2ccccc12
|
|
| InChI |
InChI=1S/C14H16N2O3/c1-8(13(14(18)19)16-9(2)17)11-7-15-12-6-4-3-5-10(11)12/h3-8,13,15H,1-2H3,(H,16,17)(H,18,19)/t8-,13-/m0/s1
|
|
| InChIKey |
BJZSSQKRXOYXCT-SDBXPKJASA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 260.29 | ALogp: | 1.9 |
| HBD: | 3 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.789 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.818 | MDCK Permeability: | 0.00000508 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.13 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.069 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.911 | Plasma Protein Binding (PPB): | 59.73% |
| Volume Distribution (VD): | 0.385 | Fu: | 38.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.112 |
| CYP2C19-inhibitor: | 0.055 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.917 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.205 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.082 |
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ADMET: Excretion
| Clearance (CL): | 1.564 | Half-life (T1/2): | 0.894 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.223 |
| Drug-inuced Liver Injury (DILI): | 0.859 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.131 | Maximum Recommended Daily Dose: | 0.072 |
| Skin Sensitization: | 0.072 | Carcinogencity: | 0.099 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.053 |
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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 | ||
| ENC004871 |  |
0.516 | D05EJG |  |
0.469 | ||
| ENC005757 |  |
0.483 | D05OFX |  |
0.342 | ||
| ENC000140 |  |
0.469 | D0S7VO |  |
0.342 | ||
| ENC004706 |  |
0.469 | D0GY5Z |  |
0.338 | ||
| ENC005018 |  |
0.462 | D0RA5Q |  |
0.337 | ||
| ENC005609 |  |
0.462 | D0W9WF |  |
0.329 | ||
| ENC000694 |  |
0.462 | D06PSS |  |
0.318 | ||
| ENC000043 |  |
0.459 | D0AN7B |  |
0.316 | ||
| ENC006094 |  |
0.457 | D0K0KH |  |
0.314 | ||
| ENC001345 |  |
0.435 | D0W7WC |  |
0.313 | ||