NPs Basic Information
|
Name |
3,6-Nonadecadione
|
| Molecular Formula | C19H36O2 | |
| IUPAC Name* |
nonadecane-3,6-dione
|
|
| SMILES |
CCCCCCCCCCCCCC(=O)CCC(=O)CC
|
|
| InChI |
InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-19(21)17-16-18(20)4-2/h3-17H2,1-2H3
|
|
| InChIKey |
VBQNCSGXOQNZRK-UHFFFAOYSA-N
|
|
| Synonyms |
3,6-Nonadecadione; 3,6-Nonadecanedione #
|
|
| CAS | NA | |
| PubChem CID | 581779 | |
| 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: | 296.5 | ALogp: | 6.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 34.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.324 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.785 | MDCK Permeability: | 0.00001110 |
| Pgp-inhibitor: | 0.144 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.733 | Plasma Protein Binding (PPB): | 95.75% |
| Volume Distribution (VD): | 1.15 | Fu: | 1.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.291 | CYP1A2-substrate: | 0.385 |
| CYP2C19-inhibitor: | 0.258 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.257 | CYP2C9-substrate: | 0.93 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.466 |
| CYP3A4-inhibitor: | 0.325 | CYP3A4-substrate: | 0.062 |
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ADMET: Excretion
| Clearance (CL): | 5.558 | Half-life (T1/2): | 0.786 |
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ADMET: Toxicity
| hERG Blockers: | 0.086 | Human Hepatotoxicity (H-HT): | 0.09 |
| Drug-inuced Liver Injury (DILI): | 0.25 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.503 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.34 | Eye Irritation: | 0.891 |
| Respiratory Toxicity: | 0.728 |
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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 | ||
| ENC001202 |  |
0.738 | D07ILQ |  |
0.566 | ||
| ENC001236 |  |
0.738 | D0Z5SM |  |
0.507 | ||
| ENC000642 |  |
0.651 | D0O1PH |  |
0.488 | ||
| ENC000419 |  |
0.634 | D05ATI |  |
0.472 | ||
| ENC000378 |  |
0.625 | D00MLW |  |
0.444 | ||
| ENC000466 |  |
0.621 | D00AOJ |  |
0.432 | ||
| ENC000604 |  |
0.621 | D00FGR |  |
0.426 | ||
| ENC000050 |  |
0.618 | D03ZJE |  |
0.405 | ||
| ENC000688 |  |
0.618 | D09SRR |  |
0.381 | ||
| ENC000560 |  |
0.618 | D0T9TJ |  |
0.377 | ||