NPs Basic Information
|
Name |
Cyclo(Tyr-Val)
|
| Molecular Formula | C14H18N2O3 | |
| IUPAC Name* |
3-[(4-hydroxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
|
|
| SMILES |
CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O
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|
| InChI |
InChI=1S/C14H18N2O3/c1-8(2)12-14(19)15-11(13(18)16-12)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7H2,1-2H3,(H,15,19)(H,16,18)
|
|
| InChIKey |
LMDVFSHGYANGRP-UHFFFAOYSA-N
|
|
| Synonyms |
Cyclo(Tyr-Val); 21754-25-6; 3-[(4-hydroxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione; Cyclo(Val-Tyr); SCHEMBL21128764; DTXSID501347359; 3-[(4-hydroxyphenyl)methyl]-6-(propan-2-yl)piperazine-2,5-dione
|
|
| CAS | 21754-25-6 | |
| PubChem CID | 44197922 | |
| 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: | 262.3 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.759 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.89 | MDCK Permeability: | 0.00000618 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.726 | Plasma Protein Binding (PPB): | 49.10% |
| Volume Distribution (VD): | 0.585 | Fu: | 42.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.081 |
| CYP2C19-inhibitor: | 0.155 | CYP2C19-substrate: | 0.107 |
| CYP2C9-inhibitor: | 0.132 | CYP2C9-substrate: | 0.845 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.295 |
| CYP3A4-inhibitor: | 0.167 | CYP3A4-substrate: | 0.226 |
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ADMET: Excretion
| Clearance (CL): | 6.838 | Half-life (T1/2): | 0.796 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.425 |
| Drug-inuced Liver Injury (DILI): | 0.135 | AMES Toxicity: | 0.109 |
| Rat Oral Acute Toxicity: | 0.307 | Maximum Recommended Daily Dose: | 0.063 |
| Skin Sensitization: | 0.056 | Carcinogencity: | 0.123 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
| ENC005246 |  |
1.000 | D0S2BV |  |
0.492 | ||
| ENC002255 |  |
0.672 | D0W1RY |  |
0.383 | ||
| ENC001022 |  |
0.621 | D01CRB |  |
0.338 | ||
| ENC004711 |  |
0.542 | D0B3QM |  |
0.328 | ||
| ENC002149 |  |
0.532 | D0R1QE |  |
0.296 | ||
| ENC005206 |  |
0.514 | D00LFB |  |
0.291 | ||
| ENC005408 |  |
0.514 | D04XEG |  |
0.284 | ||
| ENC000867 |  |
0.514 | D0U5QK |  |
0.281 | ||
| ENC005092 |  |
0.514 | D0J7RK |  |
0.281 | ||
| ENC001909 |  |
0.500 | D03UOT |  |
0.276 | ||