NPs Basic Information
|
Name |
N-allyldecylamine
|
| Molecular Formula | C13H27N | |
| IUPAC Name* |
N-prop-2-enyldecan-1-amine
|
|
| SMILES |
CCCCCCCCCCNCC=C
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|
| InChI |
InChI=1S/C13H27N/c1-3-5-6-7-8-9-10-11-13-14-12-4-2/h4,14H,2-3,5-13H2,1H3
|
|
| InChIKey |
USGYNNGHZHARJS-UHFFFAOYSA-N
|
|
| Synonyms |
N-allyldecylamine; 1-Decanamine, N-2-propenyl-; 92162-19-1; 1-Decanamine, N-2-propen-1-yl-; ENB11D2654; N-prop-2-enyldecan-1-amine; allyldecylamine; UNII-ENB11D2654; Decylamine, N-allyl-; SCHEMBL1649188; DTXSID70276477; ZINC14879983; AKOS009023656; Q27277258
|
|
| CAS | 92162-19-1 | |
| PubChem CID | 160053 | |
| 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: | 197.36 | ALogp: | 4.9 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 12.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.378 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.523 | MDCK Permeability: | 0.00001340 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.205 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.055 |
| 30% Bioavailability (F30%): | 0.642 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.959 | Plasma Protein Binding (PPB): | 59.21% |
| Volume Distribution (VD): | 1.618 | Fu: | 39.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.728 | CYP1A2-substrate: | 0.491 |
| CYP2C19-inhibitor: | 0.372 | CYP2C19-substrate: | 0.861 |
| CYP2C9-inhibitor: | 0.049 | CYP2C9-substrate: | 0.329 |
| CYP2D6-inhibitor: | 0.939 | CYP2D6-substrate: | 0.876 |
| CYP3A4-inhibitor: | 0.67 | CYP3A4-substrate: | 0.198 |
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ADMET: Excretion
| Clearance (CL): | 6.12 | Half-life (T1/2): | 0.206 |
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ADMET: Toxicity
| hERG Blockers: | 0.091 | Human Hepatotoxicity (H-HT): | 0.298 |
| Drug-inuced Liver Injury (DILI): | 0.03 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.835 | Maximum Recommended Daily Dose: | 0.107 |
| Skin Sensitization: | 0.953 | Carcinogencity: | 0.083 |
| Eye Corrosion: | 0.985 | Eye Irritation: | 0.882 |
| Respiratory Toxicity: | 0.962 |
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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 | ||
| ENC000273 |  |
0.682 | D05ATI |  |
0.450 | ||
| ENC000510 |  |
0.674 | D07ILQ |  |
0.408 | ||
| ENC000475 |  |
0.633 | D0Z5BC |  |
0.407 | ||
| ENC000455 |  |
0.614 | D0Z5SM |  |
0.403 | ||
| ENC000573 |  |
0.596 | D0Y8DP |  |
0.373 | ||
| ENC000502 |  |
0.578 | D0O1PH |  |
0.359 | ||
| ENC000473 |  |
0.578 | D05QNO |  |
0.354 | ||
| ENC000274 |  |
0.574 | D0XN8C |  |
0.338 | ||
| ENC000275 |  |
0.574 | D03ZJE |  |
0.338 | ||
| ENC000272 |  |
0.574 | D00AOJ |  |
0.338 | ||