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Name |
Benzonitrile, 2-(2-pyridinyl)-
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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 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
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 |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.687 | Plasma Protein Binding (PPB): | 92.57% |
Volume Distribution (VD): | 1.198 | Fu: | 7.24% |
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 |
Clearance (CL): | 6.982 | Half-life (T1/2): | 0.423 |
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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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000159 | ![]() |
0.404 | D0U3ED | ![]() |
0.481 | ||
ENC000047 | ![]() |
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0.364 | ||
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0.352 | ||
ENC000206 | ![]() |
0.362 | D0B4JQ | ![]() |
0.352 | ||
ENC000036 | ![]() |
0.356 | D08FTG | ![]() |
0.343 | ||
ENC001994 | ![]() |
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0.342 | ||
ENC000171 | ![]() |
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0.328 | ||
ENC001388 | ![]() |
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0.319 |