NPs Basic Information
|
Name |
Versimide
|
| Molecular Formula | C9H11NO4 | |
| IUPAC Name* |
methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-2-enoate
|
|
| SMILES |
CC1CC(=O)N(C1=O)C(=C)C(=O)OC
|
|
| InChI |
InChI=1S/C9H11NO4/c1-5-4-7(11)10(8(5)12)6(2)9(13)14-3/h5H,2,4H2,1,3H3
|
|
| InChIKey |
KHFBUINXBGUEQW-UHFFFAOYSA-N
|
|
| Synonyms |
VERSIMIDE; NSC177377; NSC-177377; CHEMBL1983472; KHFBUINXBGUEQW-UHFFFAOYSA-; methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)prop-2-enoate; NCI60_001480; methyl alpha-(methyl-succinimido)-acrylate
|
|
| CAS | 30270-17-8 | |
| PubChem CID | 301117 | |
| ChEMBL ID | CHEMBL1983472 |
*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: | 197.19 | ALogp: | 0.3 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.367 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.736 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.271 |
| 30% Bioavailability (F30%): | 0.12 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.543 | Plasma Protein Binding (PPB): | 63.01% |
| Volume Distribution (VD): | 0.441 | Fu: | 31.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.383 | CYP1A2-substrate: | 0.674 |
| CYP2C19-inhibitor: | 0.06 | CYP2C19-substrate: | 0.074 |
| CYP2C9-inhibitor: | 0.052 | CYP2C9-substrate: | 0.753 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.368 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.181 |
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ADMET: Excretion
| Clearance (CL): | 8.462 | Half-life (T1/2): | 0.893 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.089 |
| Drug-inuced Liver Injury (DILI): | 0.688 | AMES Toxicity: | 0.07 |
| Rat Oral Acute Toxicity: | 0.167 | Maximum Recommended Daily Dose: | 0.193 |
| Skin Sensitization: | 0.498 | Carcinogencity: | 0.057 |
| Eye Corrosion: | 0.472 | Eye Irritation: | 0.355 |
| Respiratory Toxicity: | 0.408 |
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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 | ||
| ENC005061 |  |
0.309 | D0H0BG |  |
0.230 | ||
| ENC000403 |  |
0.293 | D06BYV |  |
0.210 | ||
| ENC004799 |  |
0.273 | D05OQJ |  |
0.207 | ||
| ENC005105 |  |
0.259 | D0CT4D |  |
0.206 | ||
| ENC005641 |  |
0.258 | D0Z4BV |  |
0.204 | ||
| ENC000567 |  |
0.250 | D0X7JN |  |
0.194 | ||
| ENC003361 |  |
0.250 | D0A7MY |  |
0.192 | ||
| ENC006025 |  |
0.250 | D02DPU |  |
0.191 | ||
| ENC002276 |  |
0.246 | D0Z8SF |  |
0.189 | ||
| ENC005378 |  |
0.243 | D0Y0GH |  |
0.188 | ||