NPs Basic Information
|
Name |
3-Ethyl-2-nonanone
|
| Molecular Formula | C11H22O | |
| IUPAC Name* |
3-ethylnonan-2-one
|
|
| SMILES |
CCCCCCC(CC)C(=O)C
|
|
| InChI |
InChI=1S/C11H22O/c1-4-6-7-8-9-11(5-2)10(3)12/h11H,4-9H2,1-3H3
|
|
| InChIKey |
MDEKWAMTZCERKO-UHFFFAOYSA-N
|
|
| Synonyms |
3-Ethyl-2-nonanone; SCHEMBL2495651; AKOS010226771
|
|
| CAS | NA | |
| PubChem CID | 23288860 | |
| 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: | 170.29 | ALogp: | 3.9 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.521 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.345 | MDCK Permeability: | 0.00001500 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.919 |
| 30% Bioavailability (F30%): | 0.963 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.964 | Plasma Protein Binding (PPB): | 94.98% |
| Volume Distribution (VD): | 1.295 | Fu: | 3.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.821 | CYP1A2-substrate: | 0.927 |
| CYP2C19-inhibitor: | 0.46 | CYP2C19-substrate: | 0.776 |
| CYP2C9-inhibitor: | 0.395 | CYP2C9-substrate: | 0.896 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.551 |
| CYP3A4-inhibitor: | 0.132 | CYP3A4-substrate: | 0.214 |
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ADMET: Excretion
| Clearance (CL): | 11.204 | Half-life (T1/2): | 0.721 |
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ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.081 |
| Drug-inuced Liver Injury (DILI): | 0.127 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.551 | Carcinogencity: | 0.094 |
| Eye Corrosion: | 0.987 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.923 |
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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 | ||
| ENC000554 |  |
0.595 | D0Y3KG |  |
0.349 | ||
| ENC000797 |  |
0.550 | D0AY9Q |  |
0.321 | ||
| ENC000306 |  |
0.526 | D01QLH |  |
0.286 | ||
| ENC000833 |  |
0.525 | D0FD0H |  |
0.273 | ||
| ENC000570 |  |
0.523 | D03LGY |  |
0.269 | ||
| ENC000254 |  |
0.514 | D0ZK8H |  |
0.268 | ||
| ENC000454 |  |
0.513 | D0I4DQ |  |
0.263 | ||
| ENC000459 |  |
0.513 | D05ATI |  |
0.254 | ||
| ENC000519 |  |
0.512 | D0G2KD |  |
0.253 | ||
| ENC001126 |  |
0.512 | D02MLW |  |
0.253 | ||