NPs Basic Information
|
Name |
2-Phenylcyclopent-2-en-1-one
|
| Molecular Formula | C11H10O | |
| IUPAC Name* |
2-phenylcyclopent-2-en-1-one
|
|
| SMILES |
C1CC(=O)C(=C1)C2=CC=CC=C2
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|
| InChI |
InChI=1S/C11H10O/c12-11-8-4-7-10(11)9-5-2-1-3-6-9/h1-3,5-7H,4,8H2
|
|
| InChIKey |
VHRGUJICHLPTDW-UHFFFAOYSA-N
|
|
| Synonyms |
2-phenylcyclopent-2-en-1-one; 39545-99-8; 2-Cyclopenten-1-one, 2-phenyl-; 1-Phenylcyclopentene-5-one; 2-Phenylcyclopentene-3-one; 2-phenyl-2-cyclopenten-1-one; SCHEMBL11133453; 2-phenyl-cyclopent-2-en-1-one; DTXSID90446337; ZINC34540146; EN300-1719881
|
|
| CAS | 39545-99-8 | |
| PubChem CID | 10866606 | |
| 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: | 158.2 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.613 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.495 | MDCK Permeability: | 0.00002590 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.941 | Plasma Protein Binding (PPB): | 90.44% |
| Volume Distribution (VD): | 0.579 | Fu: | 7.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.376 | CYP1A2-substrate: | 0.832 |
| CYP2C19-inhibitor: | 0.455 | CYP2C19-substrate: | 0.89 |
| CYP2C9-inhibitor: | 0.099 | CYP2C9-substrate: | 0.69 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.642 |
| CYP3A4-inhibitor: | 0.091 | CYP3A4-substrate: | 0.48 |
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ADMET: Excretion
| Clearance (CL): | 4.128 | Half-life (T1/2): | 0.579 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.27 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.26 |
| Rat Oral Acute Toxicity: | 0.806 | Maximum Recommended Daily Dose: | 0.911 |
| Skin Sensitization: | 0.869 | Carcinogencity: | 0.534 |
| Eye Corrosion: | 0.035 | Eye Irritation: | 0.85 |
| Respiratory Toxicity: | 0.92 |
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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 | ||
| ENC000321 |  |
0.413 | D06DLI |  |
0.358 | ||
| ENC005322 |  |
0.397 | D0Z9NZ |  |
0.356 | ||
| ENC006142 |  |
0.380 | D0Y7EM |  |
0.350 | ||
| ENC000038 |  |
0.367 | D06BYV |  |
0.345 | ||
| ENC003112 |  |
0.364 | D02WCI |  |
0.339 | ||
| ENC004714 |  |
0.364 | D0D5GG |  |
0.333 | ||
| ENC001050 |  |
0.354 | D0X9RY |  |
0.333 | ||
| ENC000012 |  |
0.349 | D07JVL |  |
0.333 | ||
| ENC001031 |  |
0.347 | D08EOD |  |
0.333 | ||
| ENC000052 |  |
0.341 | D0N8DP |  |
0.329 | ||