NPs Basic Information
|
Name |
cyclo-(glycyl-L-tyrosyl)-4,4-dimethylallyl ether
|
| Molecular Formula | C16H20N2O3 | |
| IUPAC Name* |
3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione
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|
| SMILES |
CC(C)=CCOc1ccc(CC2NC(=O)CNC2=O)cc1
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|
| InChI |
InChI=1S/C16H20N2O3/c1-11(2)7-8-21-13-5-3-12(4-6-13)9-14-16(20)17-10-15(19)18-14/h3-7,14H,8-10H2,1-2H3,(H,17,20)(H,18,19)
|
|
| InChIKey |
GSLPCOCJGVTOIO-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| 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: | 288.35 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 67.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.81 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.717 | MDCK Permeability: | 0.00002690 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.084 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.074 |
| 30% Bioavailability (F30%): | 0.432 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.944 | Plasma Protein Binding (PPB): | 84.16% |
| Volume Distribution (VD): | 0.997 | Fu: | 16.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.079 | CYP1A2-substrate: | 0.09 |
| CYP2C19-inhibitor: | 0.454 | CYP2C19-substrate: | 0.237 |
| CYP2C9-inhibitor: | 0.23 | CYP2C9-substrate: | 0.63 |
| CYP2D6-inhibitor: | 0.033 | CYP2D6-substrate: | 0.488 |
| CYP3A4-inhibitor: | 0.299 | CYP3A4-substrate: | 0.159 |
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ADMET: Excretion
| Clearance (CL): | 11.578 | Half-life (T1/2): | 0.537 |
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ADMET: Toxicity
| hERG Blockers: | 0.172 | Human Hepatotoxicity (H-HT): | 0.807 |
| Drug-inuced Liver Injury (DILI): | 0.049 | AMES Toxicity: | 0.31 |
| Rat Oral Acute Toxicity: | 0.182 | Maximum Recommended Daily Dose: | 0.184 |
| Skin Sensitization: | 0.408 | Carcinogencity: | 0.142 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.06 |
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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 | ||
| ENC001910 |  |
0.500 | D03OFF |  |
0.337 | ||
| ENC005268 |  |
0.476 | D0S2BV |  |
0.329 | ||
| ENC005220 |  |
0.450 | D06XZW |  |
0.318 | ||
| ENC001022 |  |
0.423 | D0K5ER |  |
0.302 | ||
| ENC005262 |  |
0.419 | D06BLQ |  |
0.302 | ||
| ENC005261 |  |
0.407 | D02HXS |  |
0.300 | ||
| ENC001905 |  |
0.405 | D01UXC |  |
0.291 | ||
| ENC002604 |  |
0.405 | D05CKR |  |
0.289 | ||
| ENC005246 |  |
0.405 | D04BCB |  |
0.276 | ||
| ENC005828 |  |
0.395 | D0TV6I |  |
0.274 | ||