NPs Basic Information
|
Name |
1-acetyl-β-carboline
|
| Molecular Formula | C13H10N2O | |
| IUPAC Name* |
1-(9H-pyrido[3,4-b]indol-1-yl)ethanone
|
|
| SMILES |
CC(=O)c1nccc2c1[nH]c1ccccc12
|
|
| InChI |
InChI=1S/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H3
|
|
| InChIKey |
NXZSUJKPVSDFNF-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: | 210.24 | ALogp: | 2.9 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 45.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.622 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.88 | MDCK Permeability: | 0.00001810 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.074 |
| 30% Bioavailability (F30%): | 0.054 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.896 | Plasma Protein Binding (PPB): | 83.50% |
| Volume Distribution (VD): | 1.183 | Fu: | 11.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.992 | CYP1A2-substrate: | 0.856 |
| CYP2C19-inhibitor: | 0.712 | CYP2C19-substrate: | 0.271 |
| CYP2C9-inhibitor: | 0.33 | CYP2C9-substrate: | 0.87 |
| CYP2D6-inhibitor: | 0.699 | CYP2D6-substrate: | 0.729 |
| CYP3A4-inhibitor: | 0.574 | CYP3A4-substrate: | 0.235 |
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ADMET: Excretion
| Clearance (CL): | 3.323 | Half-life (T1/2): | 0.403 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.898 |
| Drug-inuced Liver Injury (DILI): | 0.968 | AMES Toxicity: | 0.474 |
| Rat Oral Acute Toxicity: | 0.974 | Maximum Recommended Daily Dose: | 0.791 |
| Skin Sensitization: | 0.78 | Carcinogencity: | 0.395 |
| Eye Corrosion: | 0.087 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.987 |
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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 | ||
| ENC000663 |  |
0.518 | D0IT2X |  |
0.338 | ||
| ENC002323 |  |
0.500 | D08QCJ |  |
0.333 | ||
| ENC004683 |  |
0.392 | D05EJG |  |
0.333 | ||
| ENC002699 |  |
0.389 | D0RA9E |  |
0.321 | ||
| ENC002926 |  |
0.388 | D06YYD |  |
0.318 | ||
| ENC004685 |  |
0.385 | D0E3SH |  |
0.315 | ||
| ENC001345 |  |
0.383 | D09SOA |  |
0.315 | ||
| ENC005757 |  |
0.379 | D0JO3U |  |
0.314 | ||
| ENC001448 |  |
0.371 | D0J1MI |  |
0.313 | ||
| ENC000694 |  |
0.369 | D0KL4J |  |
0.311 | ||