NPs Basic Information
|
Name |
N b-acetyltryptamine
|
| Molecular Formula | C12H14N2O | |
| IUPAC Name* |
N-[2-(1H-indol-3-yl)ethyl]acetamide
|
|
| SMILES |
CC(=O)NCCc1c[nH]c2ccccc12
|
|
| InChI |
InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)
|
|
| InChIKey |
NVUGEQAEQJTCIX-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: | 202.26 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 44.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.789 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.65 | MDCK Permeability: | 0.00001210 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.986 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.122 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.695 | Plasma Protein Binding (PPB): | 37.08% |
| Volume Distribution (VD): | 1.298 | Fu: | 44.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.948 | CYP1A2-substrate: | 0.882 |
| CYP2C19-inhibitor: | 0.688 | CYP2C19-substrate: | 0.434 |
| CYP2C9-inhibitor: | 0.075 | CYP2C9-substrate: | 0.851 |
| CYP2D6-inhibitor: | 0.482 | CYP2D6-substrate: | 0.857 |
| CYP3A4-inhibitor: | 0.179 | CYP3A4-substrate: | 0.177 |
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ADMET: Excretion
| Clearance (CL): | 5.732 | Half-life (T1/2): | 0.894 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.37 |
| Drug-inuced Liver Injury (DILI): | 0.289 | AMES Toxicity: | 0.117 |
| Rat Oral Acute Toxicity: | 0.254 | Maximum Recommended Daily Dose: | 0.78 |
| Skin Sensitization: | 0.344 | Carcinogencity: | 0.082 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.069 |
| Respiratory Toxicity: | 0.033 |
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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 | ||
 |
D0AN7B |  |
0.625 | ||||
|
D05EJG |  |
0.545 | ||||
|
D0K0KH |  |
0.351 | ||||
|
D0Z6UC |  |
0.342 | ||||
|
D0S9MU |  |
0.312 | ||||
|
D00DZN |  |
0.311 | ||||
|
D0E3SH |  |
0.311 | ||||
|
D05OFX |  |
0.310 | ||||
|
D0P9AC |  |
0.309 | ||||
|
D0NG7O |  |
0.304 | ||||