NPs Basic Information
|
Name |
5-Ethyl-4-methyl-3-heptanone
|
| Molecular Formula | C10H20O | |
| IUPAC Name* |
5-ethyl-4-methylheptan-3-one
|
|
| SMILES |
CCC(CC)C(C)C(=O)CC
|
|
| InChI |
InChI=1S/C10H20O/c1-5-9(6-2)8(4)10(11)7-3/h8-9H,5-7H2,1-4H3
|
|
| InChIKey |
QGWICBSPPIODGZ-UHFFFAOYSA-N
|
|
| Synonyms |
5-Ethyl-4-methyl-3-heptanone; 3-Heptanone, 5-ethyl-4-methyl-; 27607-63-2; SCHEMBL7965203; 5-Ethyl-4-methyl-3-heptanone #; AKOS018649250
|
|
| CAS | NA | |
| PubChem CID | 545125 | |
| 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: | 156.26 | ALogp: | 3.3 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.591 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.313 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.828 |
| 30% Bioavailability (F30%): | 0.902 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.988 | Plasma Protein Binding (PPB): | 91.76% |
| Volume Distribution (VD): | 1.292 | Fu: | 7.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.424 | CYP1A2-substrate: | 0.744 |
| CYP2C19-inhibitor: | 0.079 | CYP2C19-substrate: | 0.872 |
| CYP2C9-inhibitor: | 0.127 | CYP2C9-substrate: | 0.263 |
| CYP2D6-inhibitor: | 0.169 | CYP2D6-substrate: | 0.474 |
| CYP3A4-inhibitor: | 0.14 | CYP3A4-substrate: | 0.336 |
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ADMET: Excretion
| Clearance (CL): | 10.027 | Half-life (T1/2): | 0.705 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.182 |
| Drug-inuced Liver Injury (DILI): | 0.381 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.094 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.053 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.432 | Eye Irritation: | 0.902 |
| Respiratory Toxicity: | 0.166 |
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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 | ||
| ENC000780 |  |
0.432 | D0ZK8H |  |
0.297 | ||
| ENC000903 |  |
0.385 | D0Y3KG |  |
0.256 | ||
| ENC002251 |  |
0.366 | D00WUF |  |
0.244 | ||
| ENC000771 |  |
0.351 | D0P2IW |  |
0.239 | ||
| ENC000768 |  |
0.350 | D02KBD |  |
0.232 | ||
| ENC000182 |  |
0.344 | D03LGY |  |
0.227 | ||
| ENC000225 |  |
0.333 | D0O5NK |  |
0.225 | ||
| ENC000819 |  |
0.333 | D0G7DJ |  |
0.224 | ||
| ENC001788 |  |
0.317 | D07ZTO |  |
0.222 | ||
| ENC001212 |  |
0.317 | D04MWJ |  |
0.222 | ||