NPs Basic Information
|
Name |
Ethyl 5-methylhexanoate
|
| Molecular Formula | C9H18O2 | |
| IUPAC Name* |
ethyl 5-methylhexanoate
|
|
| SMILES |
CCOC(=O)CCCC(C)C
|
|
| InChI |
InChI=1S/C9H18O2/c1-4-11-9(10)7-5-6-8(2)3/h8H,4-7H2,1-3H3
|
|
| InChIKey |
VUOGVGBBHBPFGM-UHFFFAOYSA-N
|
|
| Synonyms |
Ethyl 5-methylhexanoate; 10236-10-9; 5-Methylhexanoic acid ethyl ester; Hexanoic acid, 5-methyl-, ethyl ester; NSC33948; ethanol-isoamylacetate; starbld0046620; SCHEMBL127142; DTXSID20283873; CHEBI:179874; 5-methyl-hexanoic acid ethyl ester; ZINC1665977; MFCD02258638; NSC-33948; AKOS006279107; CS-0257454; EN300-6730519
|
|
| CAS | 10236-10-9 | |
| PubChem CID | 234290 | |
| 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: | 158.24 | ALogp: | 2.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.574 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.216 | MDCK Permeability: | 0.00003350 |
| Pgp-inhibitor: | 0.022 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.319 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.928 | Plasma Protein Binding (PPB): | 80.27% |
| Volume Distribution (VD): | 0.611 | Fu: | 18.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.975 | CYP1A2-substrate: | 0.454 |
| CYP2C19-inhibitor: | 0.72 | CYP2C19-substrate: | 0.681 |
| CYP2C9-inhibitor: | 0.687 | CYP2C9-substrate: | 0.814 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.104 |
| CYP3A4-inhibitor: | 0.076 | CYP3A4-substrate: | 0.26 |
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ADMET: Excretion
| Clearance (CL): | 10.421 | Half-life (T1/2): | 0.797 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.03 |
| Drug-inuced Liver Injury (DILI): | 0.196 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.739 | Carcinogencity: | 0.271 |
| Eye Corrosion: | 0.966 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.11 |
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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 | ||
| ENC000718 |  |
0.649 | D0G2KD |  |
0.338 | ||
| ENC000231 |  |
0.611 | D0ZK8H |  |
0.289 | ||
| ENC000371 |  |
0.606 | D0Y3KG |  |
0.279 | ||
| ENC000241 |  |
0.576 | D0K3LW |  |
0.274 | ||
| ENC000228 |  |
0.564 | D0AY9Q |  |
0.268 | ||
| ENC001794 |  |
0.535 | D05PLH |  |
0.267 | ||
| ENC000227 |  |
0.528 | D00WUF |  |
0.267 | ||
| ENC000758 |  |
0.526 | D0G2MW |  |
0.256 | ||
| ENC000226 |  |
0.515 | D02KBD |  |
0.250 | ||
| ENC001274 |  |
0.458 | D0R6BR |  |
0.246 | ||