NPs Basic Information
|
Name |
3-(3-oxocyclopent-1-enyl) propanoic acid
|
| Molecular Formula | C8H10O3 | |
| IUPAC Name* |
3-(3-oxocyclopenten-1-yl)propanoicacid
|
|
| SMILES |
O=C(O)CCC1=CC(=O)CC1
|
|
| InChI |
InChI=1S/C8H10O3/c9-7-3-1-6(5-7)2-4-8(10)11/h5H,1-4H2,(H,10,11)
|
|
| InChIKey |
OMYHDCWZPFZMSM-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 154.17 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.671 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.798 | MDCK Permeability: | 0.00001280 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.164 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.013 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.512 | Plasma Protein Binding (PPB): | 41.15% |
| Volume Distribution (VD): | 0.276 | Fu: | 61.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.09 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.123 | CYP2C9-substrate: | 0.594 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.179 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.103 |
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ADMET: Excretion
| Clearance (CL): | 4.542 | Half-life (T1/2): | 0.906 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.589 |
| Drug-inuced Liver Injury (DILI): | 0.061 | AMES Toxicity: | 0.046 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.566 |
| Skin Sensitization: | 0.835 | Carcinogencity: | 0.175 |
| Eye Corrosion: | 0.752 | Eye Irritation: | 0.971 |
| Respiratory Toxicity: | 0.378 |
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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 | ||
| ENC004020 |  |
0.538 | D06VNK |  |
0.282 | ||
| ENC003726 |  |
0.378 | D0EP8X |  |
0.263 | ||
| ENC001188 |  |
0.333 | D0Y7ZD |  |
0.262 | ||
| ENC002479 |  |
0.333 | D0O4GY |  |
0.256 | ||
| ENC003607 |  |
0.327 | D00ENY |  |
0.250 | ||
| ENC000004 |  |
0.298 | D0R3QY |  |
0.233 | ||
| ENC004249 |  |
0.286 | D06AAP |  |
0.231 | ||
| ENC000677 |  |
0.286 | D0FD0H |  |
0.227 | ||
| ENC000018 |  |
0.286 | D07VFD |  |
0.224 | ||
| ENC000062 |  |
0.282 | D03KEK |  |
0.222 | ||