NPs Basic Information
|
Name |
Acetic acid, 1-cyano-1-(1-cyclopenten-3-one-1-yl)-, ethyl ester
|
| Molecular Formula | C10H11NO3 | |
| IUPAC Name* |
ethyl 2-cyano-2-(3-oxocyclopenten-1-yl)acetate
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|
| SMILES |
CCOC(=O)C(C#N)C1=CC(=O)CC1
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|
| InChI |
InChI=1S/C10H11NO3/c1-2-14-10(13)9(6-11)7-3-4-8(12)5-7/h5,9H,2-4H2,1H3
|
|
| InChIKey |
VVEKLTCUAWBASF-UHFFFAOYSA-N
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|
| Synonyms |
Acetic acid, 1-cyano-1-(1-cyclopenten-3-one-1-yl)-, ethyl ester; Ethyl cyano(3-oxo-1-cyclopenten-1-yl)acetate #
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|
| CAS | NA | |
| PubChem CID | 533630 | |
| 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: | 193.2 | ALogp: | 0.2 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 67.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.907 | MDCK Permeability: | 0.00003070 |
| Pgp-inhibitor: | 0.581 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.419 |
| 30% Bioavailability (F30%): | 0.039 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.39 | Plasma Protein Binding (PPB): | 65.38% |
| Volume Distribution (VD): | 0.386 | Fu: | 35.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.897 | CYP1A2-substrate: | 0.507 |
| CYP2C19-inhibitor: | 0.478 | CYP2C19-substrate: | 0.384 |
| CYP2C9-inhibitor: | 0.432 | CYP2C9-substrate: | 0.228 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.117 |
| CYP3A4-inhibitor: | 0.091 | CYP3A4-substrate: | 0.281 |
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ADMET: Excretion
| Clearance (CL): | 7.562 | Half-life (T1/2): | 0.919 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.122 |
| Drug-inuced Liver Injury (DILI): | 0.875 | AMES Toxicity: | 0.394 |
| Rat Oral Acute Toxicity: | 0.046 | Maximum Recommended Daily Dose: | 0.211 |
| Skin Sensitization: | 0.925 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.908 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.864 |
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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 | ||
| ENC006064 |  |
0.333 | D0E1XL |  |
0.228 | ||
| ENC000186 |  |
0.289 | D0Q8ZX |  |
0.224 | ||
| ENC006096 |  |
0.259 | D0F2AK |  |
0.221 | ||
| ENC000410 |  |
0.234 | D04CBI |  |
0.212 | ||
| ENC000312 |  |
0.233 | D02CKX |  |
0.207 | ||
| ENC005453 |  |
0.231 | D04ATM |  |
0.202 | ||
| ENC004612 |  |
0.228 | D02CJX |  |
0.202 | ||
| ENC004611 |  |
0.228 | D0U3EC |  |
0.200 | ||
| ENC000160 |  |
0.224 | D02CNR |  |
0.198 | ||
| ENC000241 |  |
0.220 | D0M5RF |  |
0.198 | ||