NPs Basic Information
|
Name |
Cyclohexene, 1-(1-propynyl)-
|
| Molecular Formula | C9H12 | |
| IUPAC Name* |
1-prop-1-ynylcyclohexene
|
|
| SMILES |
CC#CC1=CCCCC1
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|
| InChI |
InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h7H,3-5,8H2,1H3
|
|
| InChIKey |
OLAMMXKLCDFHMR-UHFFFAOYSA-N
|
|
| Synonyms |
Cyclohexene, 1-(1-propynyl)-; 1-prop-1-ynylcyclohexene; 1655-05-6; 1-(1-propynyl)cyclohexene; 1-(1-Cyclohexenyl)-1-propyne; DTXSID50341990; 1-(1-Propynyl)-1-cyclohexene #
|
|
| CAS | 1655-05-6 | |
| PubChem CID | 577619 | |
| 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: | 120.19 | ALogp: | 2.8 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 9 | QED Weighted: | 0.43 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.3 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.045 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.935 | Plasma Protein Binding (PPB): | 92.30% |
| Volume Distribution (VD): | 1.986 | Fu: | 2.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.949 | CYP1A2-substrate: | 0.911 |
| CYP2C19-inhibitor: | 0.934 | CYP2C19-substrate: | 0.757 |
| CYP2C9-inhibitor: | 0.761 | CYP2C9-substrate: | 0.928 |
| CYP2D6-inhibitor: | 0.071 | CYP2D6-substrate: | 0.776 |
| CYP3A4-inhibitor: | 0.272 | CYP3A4-substrate: | 0.199 |
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ADMET: Excretion
| Clearance (CL): | 6.403 | Half-life (T1/2): | 0.413 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.663 |
| Drug-inuced Liver Injury (DILI): | 0.577 | AMES Toxicity: | 0.046 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.585 |
| Skin Sensitization: | 0.976 | Carcinogencity: | 0.653 |
| Eye Corrosion: | 0.988 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.971 |
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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 | ||
| ENC000121 |  |
0.259 | D00ETS |  |
0.263 | ||
| ENC000901 |  |
0.244 | D03WAJ |  |
0.246 | ||
| ENC000450 |  |
0.243 | D0UM7O |  |
0.183 | ||
| ENC000518 |  |
0.234 | D06CGB |  |
0.167 | ||
| ENC001341 |  |
0.222 | D0E6YQ |  |
0.167 | ||
| ENC001712 |  |
0.204 | D0SC8F |  |
0.162 | ||
| ENC005597 |  |
0.196 | D03KEK |  |
0.159 | ||
| ENC001165 |  |
0.196 | D07GRH |  |
0.153 | ||
| ENC001191 |  |
0.189 | D03DVJ |  |
0.140 | ||
| ENC001730 |  |
0.182 | D0S5YC |  |
0.138 | ||