NPs Basic Information
|
Name |
N-Methyl-N-benzyltetradecanamine
|
| Molecular Formula | C22H39N | |
| IUPAC Name* |
N-benzyl-N-methyltetradecan-1-amine
|
|
| SMILES |
CCCCCCCCCCCCCCN(C)CC1=CC=CC=C1
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|
| InChI |
InChI=1S/C22H39N/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23(2)21-22-18-15-14-16-19-22/h14-16,18-19H,3-13,17,20-21H2,1-2H3
|
|
| InChIKey |
LMODWEIPOHHCCQ-UHFFFAOYSA-N
|
|
| Synonyms |
N-Methyl-N-benzyltetradecanamine; SCHEMBL278595; DTXSID501024999; N-Benzyl-N-methyl-1-tetradecanamine #
|
|
| CAS | NA | |
| PubChem CID | 584166 | |
| 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: | 317.6 | ALogp: | 8.4 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 3.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.323 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.696 | MDCK Permeability: | 0.00000733 |
| Pgp-inhibitor: | 0.1 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.029 |
| 30% Bioavailability (F30%): | 0.967 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.869 | Plasma Protein Binding (PPB): | 96.81% |
| Volume Distribution (VD): | 2.998 | Fu: | 1.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.154 | CYP1A2-substrate: | 0.313 |
| CYP2C19-inhibitor: | 0.484 | CYP2C19-substrate: | 0.897 |
| CYP2C9-inhibitor: | 0.059 | CYP2C9-substrate: | 0.249 |
| CYP2D6-inhibitor: | 0.989 | CYP2D6-substrate: | 0.404 |
| CYP3A4-inhibitor: | 0.303 | CYP3A4-substrate: | 0.516 |
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ADMET: Excretion
| Clearance (CL): | 7.535 | Half-life (T1/2): | 0.067 |
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ADMET: Toxicity
| hERG Blockers: | 0.985 | Human Hepatotoxicity (H-HT): | 0.084 |
| Drug-inuced Liver Injury (DILI): | 0.348 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.136 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.956 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.977 | Eye Irritation: | 0.424 |
| Respiratory Toxicity: | 0.936 |
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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 | ||
| ENC000509 |  |
0.607 | D0Z5SM |  |
0.458 | ||
| ENC000281 |  |
0.597 | D07ILQ |  |
0.443 | ||
| ENC000423 |  |
0.549 | D00AOJ |  |
0.411 | ||
| ENC000379 |  |
0.548 | D0P1RL |  |
0.408 | ||
| ENC000739 |  |
0.528 | D0OR6A |  |
0.396 | ||
| ENC000426 |  |
0.527 | D00FGR |  |
0.392 | ||
| ENC000427 |  |
0.526 | D05ATI |  |
0.390 | ||
| ENC000266 |  |
0.514 | D0O1PH |  |
0.357 | ||
| ENC000809 |  |
0.513 | D0R0UJ |  |
0.347 | ||
| ENC000489 |  |
0.513 | D07UHS |  |
0.330 | ||