NPs Basic Information
|
Name |
2,3-Dimethyl-4-nitro-1-pyrrolidin-1-yl-butan-1-one
|
| Molecular Formula | C10H18N2O3 | |
| IUPAC Name* |
2,3-dimethyl-4-nitro-1-pyrrolidin-1-ylbutan-1-one
|
|
| SMILES |
CC(C[N+](=O)[O-])C(C)C(=O)N1CCCC1
|
|
| InChI |
InChI=1S/C10H18N2O3/c1-8(7-12(14)15)9(2)10(13)11-5-3-4-6-11/h8-9H,3-7H2,1-2H3
|
|
| InChIKey |
AQEMMFZLIVVRAI-UHFFFAOYSA-N
|
|
| Synonyms |
2,3-Dimethyl-4-nitro-1-pyrrolidin-1-yl-butan-1-one; 1-(2,3-Dimethyl-4-nitrobutanoyl)pyrrolidine #
|
|
| CAS | NA | |
| PubChem CID | 566666 | |
| 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: | 214.26 | ALogp: | 1.3 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.527 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.536 | MDCK Permeability: | 0.00013033 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.987 | Plasma Protein Binding (PPB): | 61.43% |
| Volume Distribution (VD): | 0.83 | Fu: | 37.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.061 | CYP1A2-substrate: | 0.464 |
| CYP2C19-inhibitor: | 0.174 | CYP2C19-substrate: | 0.838 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.099 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.319 |
| CYP3A4-inhibitor: | 0.103 | CYP3A4-substrate: | 0.323 |
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ADMET: Excretion
| Clearance (CL): | 8.964 | Half-life (T1/2): | 0.723 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.703 |
| Drug-inuced Liver Injury (DILI): | 0.15 | AMES Toxicity: | 0.288 |
| Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.082 |
| Skin Sensitization: | 0.867 | Carcinogencity: | 0.363 |
| Eye Corrosion: | 0.03 | Eye Irritation: | 0.566 |
| Respiratory Toxicity: | 0.438 |
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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 | ||
| ENC001093 |  |
0.281 | D0X0WU |  |
0.264 | ||
| ENC000749 |  |
0.281 | D0I0EG |  |
0.242 | ||
| ENC000579 |  |
0.239 | D0P7VJ |  |
0.230 | ||
| ENC001470 |  |
0.235 | D0E1XL |  |
0.220 | ||
| ENC000810 |  |
0.226 | D0Z3EI |  |
0.220 | ||
| ENC001283 |  |
0.217 | D06RCB |  |
0.219 | ||
| ENC000492 |  |
0.214 | D0M1VC |  |
0.202 | ||
| ENC001907 |  |
0.209 | D0N5YA |  |
0.198 | ||
| ENC005708 |  |
0.209 | D0Q4YK |  |
0.196 | ||
| ENC005848 |  |
0.209 | D0N3PE |  |
0.194 | ||