NPs Basic Information
|
Name |
Vinyl carbazole
|
| Molecular Formula | C14H11N | |
| IUPAC Name* |
1-ethenyl-9H-carbazole
|
|
| SMILES |
C=CC1=C2C(=CC=C1)C3=CC=CC=C3N2
|
|
| InChI |
InChI=1S/C14H11N/c1-2-10-6-5-8-12-11-7-3-4-9-13(11)15-14(10)12/h2-9,15H,1H2
|
|
| InChIKey |
APQXWKHOGQFGTB-UHFFFAOYSA-N
|
|
| Synonyms |
vinyl carbazole; SCHEMBL36138; CHEMBL451160
|
|
| CAS | NA | |
| PubChem CID | 15114296 | |
| ChEMBL ID | CHEMBL451160 |
*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: | 193.24 | ALogp: | 4.2 |
| HBD: | 1 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 15.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 15 | QED Weighted: | 0.581 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.862 | MDCK Permeability: | 0.00001260 |
| Pgp-inhibitor: | 0.064 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.951 |
| 30% Bioavailability (F30%): | 0.467 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.77 | Plasma Protein Binding (PPB): | 95.49% |
| Volume Distribution (VD): | 0.851 | Fu: | 1.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.993 | CYP1A2-substrate: | 0.76 |
| CYP2C19-inhibitor: | 0.716 | CYP2C19-substrate: | 0.382 |
| CYP2C9-inhibitor: | 0.632 | CYP2C9-substrate: | 0.916 |
| CYP2D6-inhibitor: | 0.843 | CYP2D6-substrate: | 0.91 |
| CYP3A4-inhibitor: | 0.512 | CYP3A4-substrate: | 0.273 |
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ADMET: Excretion
| Clearance (CL): | 5.034 | Half-life (T1/2): | 0.225 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.315 |
| Drug-inuced Liver Injury (DILI): | 0.862 | AMES Toxicity: | 0.753 |
| Rat Oral Acute Toxicity: | 0.115 | Maximum Recommended Daily Dose: | 0.729 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.832 |
| Eye Corrosion: | 0.527 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.975 |
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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 | ||
| ENC005053 |  |
0.500 | D0O6IZ |  |
0.353 | ||
| ENC000663 |  |
0.482 | D0B1FE |  |
0.319 | ||
| ENC002926 |  |
0.422 | D0E3SH |  |
0.308 | ||
| ENC000858 |  |
0.420 | D05FTJ |  |
0.306 | ||
| ENC003571 |  |
0.414 | D08QCJ |  |
0.303 | ||
| ENC000167 |  |
0.407 | D0H5MB |  |
0.295 | ||
| ENC000036 |  |
0.407 | D0TG1H |  |
0.293 | ||
| ENC005446 |  |
0.403 | D0IT2X |  |
0.293 | ||
| ENC001109 |  |
0.394 | D02WCI |  |
0.292 | ||
| ENC002154 |  |
0.391 | D08FTG |  |
0.292 | ||