NPs Basic Information
|
Name |
N-[(R)-2-Hydroxy-3-methylbutyryl]-N-methyl-D-phenylalanine
|
| Molecular Formula | C15H21NO4 | |
| IUPAC Name* |
(2R)-2-[[(2R)-2-hydroxy-3-methylbutanoyl]-methylamino]-3-phenylpropanoic acid
|
|
| SMILES |
CC(C)[C@H](C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)O)O
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|
| InChI |
InChI=1S/C15H21NO4/c1-10(2)13(17)14(18)16(3)12(15(19)20)9-11-7-5-4-6-8-11/h4-8,10,12-13,17H,9H2,1-3H3,(H,19,20)/t12-,13-/m1/s1
|
|
| InChIKey |
AFSFYXHJJVYLOJ-CHWSQXEVSA-N
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|
| Synonyms |
(3R,6R)-N-methyl-N-(1-hydroxy-2-methylpropyl)-phenylalanine; N-[(R)-2-Hydroxy-3-methylbutyryl]-N-methyl-D-phenylalanine
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|
| CAS | NA | |
| PubChem CID | 11231296 | |
| 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: | 279.33 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.829 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.686 | MDCK Permeability: | 0.00019622 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.36 | Plasma Protein Binding (PPB): | 67.29% |
| Volume Distribution (VD): | 1.117 | Fu: | 48.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.091 | CYP1A2-substrate: | 0.088 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.697 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.326 |
| CYP2D6-inhibitor: | 0.032 | CYP2D6-substrate: | 0.398 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.147 |
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ADMET: Excretion
| Clearance (CL): | 7.177 | Half-life (T1/2): | 0.867 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.345 |
| Drug-inuced Liver Injury (DILI): | 0.917 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.075 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.154 | Carcinogencity: | 0.019 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.029 |
| Respiratory Toxicity: | 0.538 |
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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 | ||
| ENC001904 |  |
0.552 | D0RA5Q |  |
0.534 | ||
| ENC000717 |  |
0.492 | D0R1CR |  |
0.458 | ||
| ENC000130 |  |
0.458 | D06PSS |  |
0.427 | ||
| ENC001819 |  |
0.458 | D0P6UB |  |
0.400 | ||
| ENC000214 |  |
0.413 | D0T3LF |  |
0.397 | ||
| ENC001005 |  |
0.400 | D05BMG |  |
0.397 | ||
| ENC000054 |  |
0.397 | D0S2UG |  |
0.394 | ||
| ENC002014 |  |
0.394 | D0J2MJ |  |
0.388 | ||
| ENC004716 |  |
0.394 | D07ONP |  |
0.369 | ||
| ENC004815 |  |
0.394 | D0SH3I |  |
0.365 | ||