NPs Basic Information
|
Name |
Benzonitrile, 2-(2-pyridinyl)-
|
| Molecular Formula | C12H8N2 | |
| IUPAC Name* |
2-pyridin-2-ylbenzonitrile
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|
| SMILES |
C1=CC=C(C(=C1)C#N)C2=CC=CC=N2
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|
| InChI |
InChI=1S/C12H8N2/c13-9-10-5-1-2-6-11(10)12-7-3-4-8-14-12/h1-8H
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|
| InChIKey |
JZTNNQACPNFIPN-UHFFFAOYSA-N
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|
| Synonyms |
2-(Pyridin-2-yl)benzonitrile; 74764-51-5; Benzonitrile, 2-(2-pyridinyl)-; 2-(2-Cyanophenyl)pyridine; 2-(2-Pyridyl)benzonitrile; SCHEMBL973015; 2-(2-Pyridinyl)benzonitrile #
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|
| CAS | NA | |
| PubChem CID | 602034 | |
| 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: | 180.2 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 36.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.674 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.31 | MDCK Permeability: | 0.00003440 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.876 |
| 30% Bioavailability (F30%): | 0.026 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.687 | Plasma Protein Binding (PPB): | 92.57% |
| Volume Distribution (VD): | 1.198 | Fu: | 7.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.969 | CYP1A2-substrate: | 0.463 |
| CYP2C19-inhibitor: | 0.607 | CYP2C19-substrate: | 0.11 |
| CYP2C9-inhibitor: | 0.124 | CYP2C9-substrate: | 0.758 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.795 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.251 |
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ADMET: Excretion
| Clearance (CL): | 6.982 | Half-life (T1/2): | 0.423 |
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ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.941 |
| Drug-inuced Liver Injury (DILI): | 0.891 | AMES Toxicity: | 0.799 |
| Rat Oral Acute Toxicity: | 0.707 | Maximum Recommended Daily Dose: | 0.425 |
| Skin Sensitization: | 0.164 | Carcinogencity: | 0.504 |
| Eye Corrosion: | 0.69 | Eye Irritation: | 0.993 |
| Respiratory Toxicity: | 0.966 |
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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 | ||
| ENC000159 |  |
0.404 | D0U3ED |  |
0.481 | ||
| ENC000047 |  |
0.392 | D08CTT |  |
0.368 | ||
| ENC000326 |  |
0.391 | D04OBB |  |
0.368 | ||
| ENC000737 |  |
0.390 | D00IBN |  |
0.364 | ||
| ENC000321 |  |
0.365 | D0E3FD |  |
0.352 | ||
| ENC000206 |  |
0.362 | D0B4JQ |  |
0.352 | ||
| ENC000036 |  |
0.356 | D08FTG |  |
0.343 | ||
| ENC001994 |  |
0.343 | D0Y2LR |  |
0.342 | ||
| ENC000171 |  |
0.339 | D0D4CY |  |
0.328 | ||
| ENC001388 |  |
0.333 | D0QL3P |  |
0.319 | ||