NPs Basic Information
|
Name |
3-Cyano-3-octyl-1,4-cyclohexadiene
|
| Molecular Formula | C15H23N | |
| IUPAC Name* |
1-octylcyclohexa-2,5-diene-1-carbonitrile
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|
| SMILES |
CCCCCCCCC1(C=CCC=C1)C#N
|
|
| InChI |
InChI=1S/C15H23N/c1-2-3-4-5-6-8-11-15(14-16)12-9-7-10-13-15/h9-10,12-13H,2-8,11H2,1H3
|
|
| InChIKey |
DWZLIWRWVKAING-UHFFFAOYSA-N
|
|
| Synonyms |
3-Cyano-3-octyl-1,4-cyclohexadiene; 1-Octyl-2,5-cyclohexadiene-1-carbonitrile #
|
|
| CAS | NA | |
| PubChem CID | 570551 | |
| 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: | 217.35 | ALogp: | 5.6 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 23.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.426 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.587 | MDCK Permeability: | 0.00002510 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.023 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.956 | Plasma Protein Binding (PPB): | 96.44% |
| Volume Distribution (VD): | 1.052 | Fu: | 4.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.907 | CYP1A2-substrate: | 0.281 |
| CYP2C19-inhibitor: | 0.865 | CYP2C19-substrate: | 0.106 |
| CYP2C9-inhibitor: | 0.645 | CYP2C9-substrate: | 0.935 |
| CYP2D6-inhibitor: | 0.628 | CYP2D6-substrate: | 0.132 |
| CYP3A4-inhibitor: | 0.746 | CYP3A4-substrate: | 0.108 |
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ADMET: Excretion
| Clearance (CL): | 1.469 | Half-life (T1/2): | 0.251 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.214 |
| Drug-inuced Liver Injury (DILI): | 0.064 | AMES Toxicity: | 0.048 |
| Rat Oral Acute Toxicity: | 0.58 | Maximum Recommended Daily Dose: | 0.048 |
| Skin Sensitization: | 0.106 | Carcinogencity: | 0.803 |
| Eye Corrosion: | 0.984 | Eye Irritation: | 0.987 |
| 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 | ||
| ENC000261 |  |
0.392 | D07UHS |  |
0.286 | ||
| ENC000049 |  |
0.392 | D0Y8DP |  |
0.279 | ||
| ENC000720 |  |
0.375 | D05ATI |  |
0.274 | ||
| ENC000317 |  |
0.370 | D03ZJE |  |
0.250 | ||
| ENC000330 |  |
0.370 | D0Z5SM |  |
0.250 | ||
| ENC000606 |  |
0.370 | D0XN8C |  |
0.250 | ||
| ENC000493 |  |
0.370 | D02MLW |  |
0.242 | ||
| ENC000460 |  |
0.370 | D0G2KD |  |
0.241 | ||
| ENC000542 |  |
0.370 | D0OR6A |  |
0.233 | ||
| ENC000263 |  |
0.357 | D07ILQ |  |
0.233 | ||