NPs Basic Information
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Name |
N-(13-Methyltetradecyl)acetamide
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| Molecular Formula | C17H35NO | |
| IUPAC Name* |
N-(13-methyltetradecyl)acetamide
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|
| SMILES |
CC(C)CCCCCCCCCCCCNC(=O)C
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|
| InChI |
InChI=1S/C17H35NO/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-18-17(3)19/h16H,4-15H2,1-3H3,(H,18,19)
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|
| InChIKey |
AMLDBWWQKYLAHJ-UHFFFAOYSA-N
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|
| Synonyms |
N-(13-Methyltetradecyl)acetamide; Capsi-amide; Capsiamide; 64317-66-4; CAP-A; CAP A; BRN 2442829; Capsiamide-[d3]; ACETAMIDE, N-(13-METHYLTETRADECYL)-; SCHEMBL7829295; CHEBI:81149; DTXSID30214537; ZINC5440783; N-(13-METHYLTETRADECYL)-ACETAMIDE; FT-0664233; C17515; D86922; Q27155104
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|
| CAS | 64317-66-4 | |
| PubChem CID | 47346 | |
| 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: | 269.5 | ALogp: | 6.5 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 29.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.446 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.612 | MDCK Permeability: | 0.00001380 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.868 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.294 | Plasma Protein Binding (PPB): | 95.74% |
| Volume Distribution (VD): | 1.214 | Fu: | 2.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.28 | CYP1A2-substrate: | 0.451 |
| CYP2C19-inhibitor: | 0.59 | CYP2C19-substrate: | 0.541 |
| CYP2C9-inhibitor: | 0.313 | CYP2C9-substrate: | 0.922 |
| CYP2D6-inhibitor: | 0.199 | CYP2D6-substrate: | 0.129 |
| CYP3A4-inhibitor: | 0.301 | CYP3A4-substrate: | 0.118 |
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ADMET: Excretion
| Clearance (CL): | 4.004 | Half-life (T1/2): | 0.256 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.137 |
| Drug-inuced Liver Injury (DILI): | 0.125 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.769 | Carcinogencity: | 0.061 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.694 |
| Respiratory Toxicity: | 0.341 |
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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 | ||
| ENC000548 |  |
0.710 | D07ILQ |  |
0.487 | ||
| ENC001160 |  |
0.677 | D0P1RL |  |
0.442 | ||
| ENC000916 |  |
0.667 | D0Z5SM |  |
0.427 | ||
| ENC001519 |  |
0.661 | D05ATI |  |
0.408 | ||
| ENC000489 |  |
0.651 | D0T9TJ |  |
0.385 | ||
| ENC000848 |  |
0.647 | D0O1PH |  |
0.368 | ||
| ENC000488 |  |
0.621 | D05QNO |  |
0.365 | ||
| ENC002101 |  |
0.612 | D00FGR |  |
0.362 | ||
| ENC001181 |  |
0.595 | D00AOJ |  |
0.348 | ||
| ENC000247 |  |
0.582 | D0Y8DP |  |
0.324 | ||