NPs Basic Information
|
Name |
1,4-Dimethylpiperidine
|
| Molecular Formula | C7H15N | |
| IUPAC Name* |
1,4-dimethylpiperidine
|
|
| SMILES |
CC1CCN(CC1)C
|
|
| InChI |
InChI=1S/C7H15N/c1-7-3-5-8(2)6-4-7/h7H,3-6H2,1-2H3
|
|
| InChIKey |
TVSMLBGFGKLKOO-UHFFFAOYSA-N
|
|
| Synonyms |
1,4-Dimethylpiperidine; 1,4-Dimethyl-piperidine; 695-15-8; Piperidine, 1,4-dimethyl-; NSC363758; SCHEMBL13400; SCHEMBL2703206; DTXSID50219726; ZINC1585353; AKOS006242269; NSC 363758; NSC-363758; Q63399717
|
|
| CAS | 695-15-8 | |
| PubChem CID | 136514 | |
| 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: | 113.2 | ALogp: | 1.5 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 3.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 8 | QED Weighted: | 0.463 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.393 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.741 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.987 | Plasma Protein Binding (PPB): | 10.93% |
| Volume Distribution (VD): | 2.351 | Fu: | 80.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.082 | CYP1A2-substrate: | 0.543 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.964 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.114 |
| CYP2D6-inhibitor: | 0.48 | CYP2D6-substrate: | 0.907 |
| CYP3A4-inhibitor: | 0.002 | CYP3A4-substrate: | 0.317 |
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ADMET: Excretion
| Clearance (CL): | 12.008 | Half-life (T1/2): | 0.362 |
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ADMET: Toxicity
| hERG Blockers: | 0.084 | Human Hepatotoxicity (H-HT): | 0.162 |
| Drug-inuced Liver Injury (DILI): | 0.097 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.941 | Maximum Recommended Daily Dose: | 0.055 |
| Skin Sensitization: | 0.836 | Carcinogencity: | 0.165 |
| Eye Corrosion: | 0.989 | Eye Irritation: | 0.787 |
| Respiratory Toxicity: | 0.976 |
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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 | ||
| ENC000244 |  |
0.355 | D06RCB |  |
0.250 | ||
| ENC001384 |  |
0.333 | D04CSZ |  |
0.244 | ||
| ENC001256 |  |
0.316 | D0T3KI |  |
0.243 | ||
| ENC001887 |  |
0.294 | D0W6DY |  |
0.235 | ||
| ENC000791 |  |
0.278 | D03DVJ |  |
0.205 | ||
| ENC000950 |  |
0.244 | D07QKN |  |
0.200 | ||
| ENC001888 |  |
0.244 | D01NQM |  |
0.198 | ||
| ENC000751 |  |
0.243 | D00UYE |  |
0.197 | ||
| ENC001302 |  |
0.231 | D05QIM |  |
0.188 | ||
| ENC001164 |  |
0.222 | D0G6QF |  |
0.187 | ||