NPs Basic Information
|
Name |
E)-3-(2,5-dioxo-3-(propan-2-ylidene)pyrrolidin-1-yl)acrylic acid
|
| Molecular Formula | C10H11NO4 | |
| IUPAC Name* |
(E)-3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoic acid
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|
| SMILES |
CC(=C1CC(=O)N(C1=O)/C=C/C(=O)O)C
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| InChI |
InChI=1S/C10H11NO4/c1-6(2)7-5-8(12)11(10(7)15)4-3-9(13)14/h3-4H,5H2,1-2H3,(H,13,14)/b4-3+
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|
| InChIKey |
NJELHZGOSAFVJP-ONEGZZNKSA-N
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| Synonyms |
(e)-3-(2,5-dioxo-3-(propan-2-ylidene)pyrrolidin-1-yl)acrylic acid; (E)-3-[2,5-Dioxo-3-(propan-2-ylidene)pyrrolidin-1-yl]acrylic acid; E)-3-(2,5-dioxo-3-(propan-2-ylidene)pyrrolidin-1-yl)acrylic acid
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|
| CAS | NA | |
| PubChem CID | 129845797 | |
| 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: | 209.2 | ALogp: | 0.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.545 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.031 | MDCK Permeability: | 0.00000350 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.045 | Plasma Protein Binding (PPB): | 58.79% |
| Volume Distribution (VD): | 0.484 | Fu: | 36.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.111 | CYP1A2-substrate: | 0.061 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.045 |
| CYP2C9-inhibitor: | 0.223 | CYP2C9-substrate: | 0.913 |
| CYP2D6-inhibitor: | 0.096 | CYP2D6-substrate: | 0.21 |
| CYP3A4-inhibitor: | 0.047 | CYP3A4-substrate: | 0.039 |
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ADMET: Excretion
| Clearance (CL): | 3.012 | Half-life (T1/2): | 0.872 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.849 |
| Drug-inuced Liver Injury (DILI): | 0.937 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.14 | Maximum Recommended Daily Dose: | 0.159 |
| Skin Sensitization: | 0.564 | Carcinogencity: | 0.23 |
| Eye Corrosion: | 0.573 | Eye Irritation: | 0.666 |
| Respiratory Toxicity: | 0.777 |
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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 | ||
| ENC006025 |  |
1.000 | D0V9EN |  |
0.213 | ||
| ENC005659 |  |
0.281 | D03KOZ |  |
0.213 | ||
| ENC002393 |  |
0.267 | D02DGU |  |
0.210 | ||
| ENC005877 |  |
0.266 | D00DKK |  |
0.210 | ||
| ENC001095 |  |
0.255 | D0G3PI |  |
0.210 | ||
| ENC005875 |  |
0.254 | D0G4JI |  |
0.209 | ||
| ENC005662 |  |
0.254 | D0X7JN |  |
0.203 | ||
| ENC005656 |  |
0.250 | D05QDC |  |
0.198 | ||
| ENC005655 |  |
0.250 | D06LHU |  |
0.192 | ||
| ENC001043 |  |
0.250 | D0Z4NI |  |
0.191 | ||