NPs Basic Information
|
Name |
Cyclopentane, 4-pentenylidene
|
| Molecular Formula | C10H16 | |
| IUPAC Name* |
pent-4-enylidenecyclopentane
|
|
| SMILES |
C=CCCC=C1CCCC1
|
|
| InChI |
InChI=1S/C10H16/c1-2-3-4-7-10-8-5-6-9-10/h2,7H,1,3-6,8-9H2
|
|
| InChIKey |
UYISGPPEYKFIKW-UHFFFAOYSA-N
|
|
| Synonyms |
Cyclopentane, 4-pentenylidene; 3-[(Z)-2-Phenylethenyl]cholestan-2-one
|
|
| CAS | NA | |
| PubChem CID | 523531 | |
| 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: | 136.23 | ALogp: | 3.3 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.403 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.426 | MDCK Permeability: | 0.00002140 |
| Pgp-inhibitor: | 0.119 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.933 |
| 30% Bioavailability (F30%): | 0.968 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.838 | Plasma Protein Binding (PPB): | 95.11% |
| Volume Distribution (VD): | 1.899 | Fu: | 2.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.917 | CYP1A2-substrate: | 0.379 |
| CYP2C19-inhibitor: | 0.393 | CYP2C19-substrate: | 0.333 |
| CYP2C9-inhibitor: | 0.325 | CYP2C9-substrate: | 0.872 |
| CYP2D6-inhibitor: | 0.116 | CYP2D6-substrate: | 0.86 |
| CYP3A4-inhibitor: | 0.25 | CYP3A4-substrate: | 0.168 |
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ADMET: Excretion
| Clearance (CL): | 7.013 | Half-life (T1/2): | 0.407 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.091 |
| Drug-inuced Liver Injury (DILI): | 0.036 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.513 |
| Skin Sensitization: | 0.919 | Carcinogencity: | 0.903 |
| Eye Corrosion: | 0.548 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.192 |
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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 | ||
| ENC001222 |  |
0.286 | D0Y7XC |  |
0.211 | ||
| ENC000901 |  |
0.256 | D0E6YQ |  |
0.177 | ||
| ENC001712 |  |
0.240 | D03MZQ |  |
0.156 | ||
| ENC000686 |  |
0.235 | D04QWE |  |
0.154 | ||
| ENC000450 |  |
0.225 | D0J0ZS |  |
0.148 | ||
| ENC000518 |  |
0.220 | D03WAJ |  |
0.145 | ||
| ENC001201 |  |
0.212 | D0Q4YK |  |
0.143 | ||
| ENC000639 |  |
0.205 | D0Z5BC |  |
0.140 | ||
| ENC001261 |  |
0.200 | D0UM7O |  |
0.138 | ||
| ENC001318 |  |
0.196 | D0K5WS |  |
0.138 | ||