NPs Basic Information
|
Name |
9-Acetoxynonanal
|
| Molecular Formula | C11H20O3 | |
| IUPAC Name* |
9-oxononyl acetate
|
|
| SMILES |
CC(=O)OCCCCCCCCC=O
|
|
| InChI |
InChI=1S/C11H20O3/c1-11(13)14-10-8-6-4-2-3-5-7-9-12/h9H,2-8,10H2,1H3
|
|
| InChIKey |
LIOHXTBHAXATAT-UHFFFAOYSA-N
|
|
| Synonyms |
9-Acetoxynonanal; 9-acetoxy-nonanal; 9-Oxononyl acetate #; SCHEMBL1302164
|
|
| CAS | NA | |
| PubChem CID | 537145 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 200.27 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.326 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.63 | MDCK Permeability: | 0.00003330 |
| Pgp-inhibitor: | 0.945 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.998 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.995 | Plasma Protein Binding (PPB): | 39.57% |
| Volume Distribution (VD): | 1.28 | Fu: | 78.09% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.73 | CYP1A2-substrate: | 0.229 |
| CYP2C19-inhibitor: | 0.291 | CYP2C19-substrate: | 0.174 |
| CYP2C9-inhibitor: | 0.108 | CYP2C9-substrate: | 0.391 |
| CYP2D6-inhibitor: | 0.048 | CYP2D6-substrate: | 0.122 |
| CYP3A4-inhibitor: | 0.09 | CYP3A4-substrate: | 0.135 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.313 | Half-life (T1/2): | 0.704 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.177 | Human Hepatotoxicity (H-HT): | 0.015 |
| Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.097 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.97 | Carcinogencity: | 0.25 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.991 |
| Respiratory Toxicity: | 0.571 |
——————————————————————————————————————————
*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 | ||
| ENC000625 |  |
0.773 | D0Z5BC |  |
0.471 | ||
| ENC000267 |  |
0.628 | D05ATI |  |
0.387 | ||
| ENC000494 |  |
0.620 | D0AY9Q |  |
0.373 | ||
| ENC001152 |  |
0.607 | D0Y8DP |  |
0.356 | ||
| ENC000275 |  |
0.587 | D0Z5SM |  |
0.348 | ||
| ENC001287 |  |
0.582 | D0E4WR |  |
0.345 | ||
| ENC001675 |  |
0.576 | D0O1PH |  |
0.313 | ||
| ENC000606 |  |
0.558 | D0G2KD |  |
0.312 | ||
| ENC000277 |  |
0.551 | D03ZJE |  |
0.307 | ||
| ENC001671 |  |
0.533 | D0O1TC |  |
0.291 | ||