NPs Basic Information
|
Name |
1-Cycloocten-5-yne
|
| Molecular Formula | C8H10 | |
| IUPAC Name* |
(1Z)-cyclooct-1-en-5-yne
|
|
| SMILES |
C/1CC#CCC/C=C1
|
|
| InChI |
InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-2H,3-6H2/b2-1-
|
|
| InChIKey |
TZIKXLXKOIRQBI-UPHRSURJSA-N
|
|
| Synonyms |
1-Cycloocten-5-yne; 1-Cycloocten-5-yne, (Z)-; cycloocten-5-yne; 68177-00-4; 1-Cyclooctene-5-yne; 1-Cycloocten-5-yne #; (Z)-1-Cycloocten-5-yne; Cyclooct-(1Z)-en-5-yne; 66633-23-6
|
|
| CAS | 68177-00-4 | |
| PubChem CID | 5324270 | |
| 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: | 106.16 | ALogp: | 2.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 8 | QED Weighted: | 0.329 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.591 | MDCK Permeability: | 0.00002200 |
| Pgp-inhibitor: | 0.153 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.075 | 20% Bioavailability (F20%): | 0.79 |
| 30% Bioavailability (F30%): | 0.943 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.98 | Plasma Protein Binding (PPB): | 91.01% |
| Volume Distribution (VD): | 1.466 | Fu: | 1.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.975 | CYP1A2-substrate: | 0.865 |
| CYP2C19-inhibitor: | 0.941 | CYP2C19-substrate: | 0.766 |
| CYP2C9-inhibitor: | 0.49 | CYP2C9-substrate: | 0.951 |
| CYP2D6-inhibitor: | 0.224 | CYP2D6-substrate: | 0.902 |
| CYP3A4-inhibitor: | 0.18 | CYP3A4-substrate: | 0.187 |
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ADMET: Excretion
| Clearance (CL): | 7.829 | Half-life (T1/2): | 0.887 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.2 |
| Drug-inuced Liver Injury (DILI): | 0.019 | AMES Toxicity: | 0.064 |
| Rat Oral Acute Toxicity: | 0.087 | Maximum Recommended Daily Dose: | 0.273 |
| Skin Sensitization: | 0.952 | Carcinogencity: | 0.873 |
| Eye Corrosion: | 0.951 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.497 |
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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 | ||
| ENC002843 |  |
0.207 | D01XLM |  |
0.105 | ||
| ENC005373 |  |
0.200 | D07TGY |  |
0.103 | ||
| ENC000252 |  |
0.200 | D07GRH |  |
0.100 | ||
| ENC000753 |  |
0.186 | D0E6YQ |  |
0.097 | ||
| ENC004080 |  |
0.179 | D0UM7O |  |
0.095 | ||
| ENC004081 |  |
0.179 | D05IHU |  |
0.095 | ||
| ENC001730 |  |
0.163 | D00ETS |  |
0.094 | ||
| ENC005518 |  |
0.158 | D05QIM |  |
0.093 | ||
| ENC005597 |  |
0.157 | D0S9ET |  |
0.092 | ||
| ENC000540 |  |
0.156 | D0S5YC |  |
0.091 | ||