NPs Basic Information
|
Name |
Palmitoleamide
|
| Molecular Formula | C16H31NO | |
| IUPAC Name* |
(Z)-hexadec-9-enamide
|
|
| SMILES |
CCCCCC/C=C\CCCCCCCC(=O)N
|
|
| InChI |
InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H2,17,18)/b8-7-
|
|
| InChIKey |
YRPQTVNCCVPGFA-FPLPWBNLSA-N
|
|
| Synonyms |
Palmitoleamide; (Z)-Hexadec-9-enamide; (9Z)-9-Hexadecenamide; 106010-22-4; 9Z-hexadecenamide; (9Z)-hexadec-9-enamide; (9Z)-hexadecenamide; (Z)-9-hexadecenamide; SCHEMBL945826; CHEBI:146162; LMFA08010010; AS-57445; D93056
|
|
| CAS | NA | |
| PubChem CID | 56936054 | |
| 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: | 253.42 | ALogp: | 5.5 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 43.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.358 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.91 | MDCK Permeability: | 0.00003770 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.979 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.803 | Plasma Protein Binding (PPB): | 97.46% |
| Volume Distribution (VD): | 1.236 | Fu: | 1.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.507 | CYP1A2-substrate: | 0.414 |
| CYP2C19-inhibitor: | 0.4 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.297 | CYP2C9-substrate: | 0.879 |
| CYP2D6-inhibitor: | 0.108 | CYP2D6-substrate: | 0.554 |
| CYP3A4-inhibitor: | 0.362 | CYP3A4-substrate: | 0.06 |
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ADMET: Excretion
| Clearance (CL): | 5.681 | Half-life (T1/2): | 0.501 |
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ADMET: Toxicity
| hERG Blockers: | 0.289 | Human Hepatotoxicity (H-HT): | 0.065 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.937 | Carcinogencity: | 0.083 |
| Eye Corrosion: | 0.027 | Eye Irritation: | 0.688 |
| Respiratory Toxicity: | 0.1 |
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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 | ||
| ENC001602 |  |
0.895 | D0O1PH |  |
0.671 | ||
| ENC001646 |  |
0.895 | D0O1TC |  |
0.583 | ||
| ENC001099 |  |
0.821 | D0UE9X |  |
0.500 | ||
| ENC001589 |  |
0.821 | D0OR6A |  |
0.500 | ||
| ENC001435 |  |
0.780 | D07ILQ |  |
0.442 | ||
| ENC001555 |  |
0.742 | D0Z5BC |  |
0.426 | ||
| ENC001592 |  |
0.742 | D05ATI |  |
0.420 | ||
| ENC001100 |  |
0.742 | D0Z5SM |  |
0.400 | ||
| ENC001419 |  |
0.742 | D09SRR |  |
0.400 | ||
| ENC001699 |  |
0.742 | D0XN8C |  |
0.392 | ||