NPs Basic Information
|
Name |
1-(4-Bromobutyl)-2-piperidinone
|
| Molecular Formula | C9H16BrNO | |
| IUPAC Name* |
1-(4-bromobutyl)piperidin-2-one
|
|
| SMILES |
C1CCN(C(=O)C1)CCCCBr
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|
| InChI |
InChI=1S/C9H16BrNO/c10-6-2-4-8-11-7-3-1-5-9(11)12/h1-8H2
|
|
| InChIKey |
OBYSASJZICHTJD-UHFFFAOYSA-N
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|
| Synonyms |
1-(4-Bromobutyl)-2-piperidinone; 1-(4-bromobutyl)piperidin-2-one; SCHEMBL7625589; 1-(4-bromobutyl)-2-piperidone; CHEBI:88062; ZINC36949659; 1-(4-Bromobutyl)-2-piperidinone #; N-[4-bromo-n-butyl]-2-piperidinone; 2-Piperidinone, N-[4-bromo-n-butyl]-; Q27160031
|
|
| CAS | NA | |
| PubChem CID | 536377 | |
| 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: | 234.13 | ALogp: | 1.4 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.541 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.565 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.397 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.029 |
| 30% Bioavailability (F30%): | 0.059 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.996 | Plasma Protein Binding (PPB): | 56.90% |
| Volume Distribution (VD): | 0.905 | Fu: | 57.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.239 | CYP1A2-substrate: | 0.853 |
| CYP2C19-inhibitor: | 0.252 | CYP2C19-substrate: | 0.523 |
| CYP2C9-inhibitor: | 0.07 | CYP2C9-substrate: | 0.239 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.46 |
| CYP3A4-inhibitor: | 0.087 | CYP3A4-substrate: | 0.191 |
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ADMET: Excretion
| Clearance (CL): | 4.147 | Half-life (T1/2): | 0.656 |
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ADMET: Toxicity
| hERG Blockers: | 0.062 | Human Hepatotoxicity (H-HT): | 0.251 |
| Drug-inuced Liver Injury (DILI): | 0.348 | AMES Toxicity: | 0.679 |
| Rat Oral Acute Toxicity: | 0.593 | Maximum Recommended Daily Dose: | 0.159 |
| Skin Sensitization: | 0.871 | Carcinogencity: | 0.919 |
| Eye Corrosion: | 0.512 | Eye Irritation: | 0.822 |
| Respiratory Toxicity: | 0.132 |
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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 | ||
| ENC000957 |  |
0.455 | D0Q4YK |  |
0.356 | ||
| ENC006017 |  |
0.265 | D0P7VJ |  |
0.269 | ||
| ENC000450 |  |
0.256 | D0E1XL |  |
0.245 | ||
| ENC001302 |  |
0.250 | D01UUD |  |
0.224 | ||
| ENC002744 |  |
0.237 | D03FNJ |  |
0.219 | ||
| ENC000525 |  |
0.226 | D04QLR |  |
0.218 | ||
| ENC000861 |  |
0.226 | D0U2OO |  |
0.208 | ||
| ENC001185 |  |
0.224 | D0A0FL |  |
0.208 | ||
| ENC001349 |  |
0.222 | D09QUQ |  |
0.208 | ||
| ENC002792 |  |
0.214 | D02TLO |  |
0.197 | ||