NPs Basic Information
|
Name |
N-acetyl-β-oxotryptamine
|
| Molecular Formula | C12H12N2O2 | |
| IUPAC Name* |
N-[2-(1H-indol-3-yl)-2-oxoethyl]acetamide
|
|
| SMILES |
CC(=O)NCC(=O)c1c[nH]c2ccccc12
|
|
| InChI |
InChI=1S/C12H12N2O2/c1-8(15)13-7-12(16)10-6-14-11-5-3-2-4-9(10)11/h2-6,14H,7H2,1H3,(H,13,15)
|
|
| InChIKey |
QYDMJTFKQVPEHJ-UHFFFAOYSA-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: | 216.24 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.771 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.753 | MDCK Permeability: | 0.00000968 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.277 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.959 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.916 | Plasma Protein Binding (PPB): | 27.17% |
| Volume Distribution (VD): | 1.498 | Fu: | 72.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.798 | CYP1A2-substrate: | 0.292 |
| CYP2C19-inhibitor: | 0.244 | CYP2C19-substrate: | 0.09 |
| CYP2C9-inhibitor: | 0.05 | CYP2C9-substrate: | 0.594 |
| CYP2D6-inhibitor: | 0.033 | CYP2D6-substrate: | 0.486 |
| CYP3A4-inhibitor: | 0.137 | CYP3A4-substrate: | 0.12 |
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ADMET: Excretion
| Clearance (CL): | 3.868 | Half-life (T1/2): | 0.873 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.185 |
| Drug-inuced Liver Injury (DILI): | 0.436 | AMES Toxicity: | 0.455 |
| Rat Oral Acute Toxicity: | 0.343 | Maximum Recommended Daily Dose: | 0.293 |
| Skin Sensitization: | 0.375 | Carcinogencity: | 0.077 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.034 |
| Respiratory Toxicity: | 0.584 |
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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 | ||
| ENC000999 |  |
0.640 | D05EJG |  |
0.450 | ||
| ENC005018 |  |
0.600 | D0K0KH |  |
0.395 | ||
| ENC005609 |  |
0.600 | D0AN7B |  |
0.388 | ||
| ENC000694 |  |
0.600 | D0G2MH |  |
0.377 | ||
| ENC005757 |  |
0.580 | D0GY5Z |  |
0.356 | ||
| ENC001345 |  |
0.577 | D00YLW |  |
0.353 | ||
| ENC001448 |  |
0.527 | D05OFX |  |
0.338 | ||
| ENC005699 |  |
0.516 | D0W7WC |  |
0.337 | ||
| ENC000043 |  |
0.491 | D07ONP |  |
0.328 | ||
| ENC000042 |  |
0.455 | D08EBN |  |
0.304 | ||