NPs Basic Information
|
Name |
4-Nonanone
|
| Molecular Formula | C9H18O | |
| IUPAC Name* |
nonan-4-one
|
|
| SMILES |
CCCCCC(=O)CCC
|
|
| InChI |
InChI=1S/C9H18O/c1-3-5-6-8-9(10)7-4-2/h3-8H2,1-2H3
|
|
| InChIKey |
TYBCSQFBSWACAA-UHFFFAOYSA-N
|
|
| Synonyms |
4-Nonanone; Nonan-4-one; 4485-09-0; Amyl Propyl Ketone; Propyl amyl ketone; Pentyl Propyl Ketone; Amylpropylketone; n-Pentyl n-propyl ketone; EINECS 224-770-4; SCHEMBL129432; DTXSID5063493; CHEBI:179604; ZINC2167283; LMFA12000148; MFCD00027286; AKOS009157392; DB-051253; CS-0362557; FT-0635322; N0427; D91706; A902353; Q31838919
|
|
| CAS | 4485-09-0 | |
| PubChem CID | 78236 | |
| 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: | 142.24 | ALogp: | 2.8 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.516 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.384 | MDCK Permeability: | 0.00001990 |
| Pgp-inhibitor: | 0.422 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.912 |
| 30% Bioavailability (F30%): | 0.925 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 76.42% |
| Volume Distribution (VD): | 0.754 | Fu: | 23.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.791 | CYP1A2-substrate: | 0.889 |
| CYP2C19-inhibitor: | 0.227 | CYP2C19-substrate: | 0.605 |
| CYP2C9-inhibitor: | 0.182 | CYP2C9-substrate: | 0.895 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.672 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.135 |
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ADMET: Excretion
| Clearance (CL): | 8.505 | Half-life (T1/2): | 0.883 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.078 |
| Drug-inuced Liver Injury (DILI): | 0.126 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.067 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.215 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.905 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.353 |
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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 | ||
| ENC001025 |  |
0.700 | D0AY9Q |  |
0.380 | ||
| ENC000232 |  |
0.548 | D0Y3KG |  |
0.325 | ||
| ENC000250 |  |
0.548 | D01QLH |  |
0.324 | ||
| ENC000254 |  |
0.545 | D0FD0H |  |
0.308 | ||
| ENC000454 |  |
0.543 | D03ZJE |  |
0.303 | ||
| ENC000487 |  |
0.537 | D0E4WR |  |
0.292 | ||
| ENC000245 |  |
0.500 | D09SRR |  |
0.275 | ||
| ENC000253 |  |
0.500 | D0UE9X |  |
0.273 | ||
| ENC000315 |  |
0.500 | D0XN8C |  |
0.265 | ||
| ENC000655 |  |
0.500 | D0H2YX |  |
0.264 | ||