NPs Basic Information
|
Name |
Octanamide
|
| Molecular Formula | C8H17NO | |
| IUPAC Name* |
octanamide
|
|
| SMILES |
CCCCCCCC(=O)N
|
|
| InChI |
InChI=1S/C8H17NO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H2,9,10)
|
|
| InChIKey |
LTHCSWBWNVGEFE-UHFFFAOYSA-N
|
|
| Synonyms |
Octanamide; n-Octanamide; 629-01-6; Caprylamide; NSC-5515; 1X5804D710; octanoylamine; UNII-1X5804D710; caprylic acid amide; octanoic acid amide; NSC 5515; EINECS 211-066-7; SCHEMBL216332; DTXSID4060862; NSC5515; CHEBI:142682; ZINC1686988; MFCD00191675; AKOS003482050; AS-56407; CS-0206474; O0238; D91840; Q6048559
|
|
| CAS | 629-01-6 | |
| PubChem CID | 69414 | |
| 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: | 143.23 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.57 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.521 | MDCK Permeability: | 0.00003370 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.044 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.248 |
| 30% Bioavailability (F30%): | 0.273 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.999 | Plasma Protein Binding (PPB): | 79.92% |
| Volume Distribution (VD): | 0.746 | Fu: | 34.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.735 | CYP1A2-substrate: | 0.739 |
| CYP2C19-inhibitor: | 0.113 | CYP2C19-substrate: | 0.125 |
| CYP2C9-inhibitor: | 0.091 | CYP2C9-substrate: | 0.576 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.167 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.105 |
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ADMET: Excretion
| Clearance (CL): | 8.148 | Half-life (T1/2): | 0.287 |
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ADMET: Toxicity
| hERG Blockers: | 0.073 | Human Hepatotoxicity (H-HT): | 0.04 |
| Drug-inuced Liver Injury (DILI): | 0.04 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.488 | Carcinogencity: | 0.154 |
| Eye Corrosion: | 0.1 | Eye Irritation: | 0.935 |
| Respiratory Toxicity: | 0.033 |
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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 | ||
| ENC000722 |  |
0.818 | D0FD0H |  |
0.417 | ||
| ENC000472 |  |
0.692 | D0AY9Q |  |
0.408 | ||
| ENC000030 |  |
0.688 | D0E4WR |  |
0.378 | ||
| ENC000454 |  |
0.688 | D0Z5BC |  |
0.370 | ||
| ENC000253 |  |
0.629 | D0XN8C |  |
0.344 | ||
| ENC000263 |  |
0.629 | D03ZJE |  |
0.344 | ||
| ENC000451 |  |
0.629 | D07ILQ |  |
0.338 | ||
| ENC000254 |  |
0.594 | D0O1PH |  |
0.329 | ||
| ENC000265 |  |
0.579 | D01QLH |  |
0.324 | ||
| ENC000088 |  |
0.579 | D0O1TC |  |
0.324 | ||