NPs Basic Information
|
Name |
methyl 2-methylbutanoate
|
| Molecular Formula | C12H24O4 | |
| IUPAC Name* |
methyl 2-methylbutanoate
|
|
| SMILES |
CCC(C)C(=O)OC.CCC(C)C(=O)OC
|
|
| InChI |
InChI=1S/2C6H12O2/c2*1-4-5(2)6(7)8-3/h2*5H,4H2,1-3H3
|
|
| InChIKey |
HXLAMQFYJNPENB-UHFFFAOYSA-N
|
|
| Synonyms |
SCHEMBL1869834
|
|
| CAS | NA | |
| PubChem CID | 87304257 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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|
|---|
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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: | 232.32 | ALogp: | 2.4 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.698 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.227 | MDCK Permeability: | 0.00002740 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.036 |
| 30% Bioavailability (F30%): | 0.73 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.993 | Plasma Protein Binding (PPB): | 17.84% |
| Volume Distribution (VD): | 1.047 | Fu: | 83.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.722 | CYP1A2-substrate: | 0.826 |
| CYP2C19-inhibitor: | 0.192 | CYP2C19-substrate: | 0.875 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.223 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.439 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.374 |
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ADMET: Excretion
| Clearance (CL): | 9.106 | Half-life (T1/2): | 0.779 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.092 |
| Drug-inuced Liver Injury (DILI): | 0.153 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.353 | Carcinogencity: | 0.058 |
| Eye Corrosion: | 0.934 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.414 |
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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 |  |
0.477 | D0K3LW |  |
0.286 | ||
| ENC001288 |  |
0.388 | D0A7MY |  |
0.269 | ||
| ENC000771 |  |
0.348 | D0U9QU |  |
0.266 | ||
| ENC004963 |  |
0.333 | D02KBD |  |
0.266 | ||
| ENC000819 |  |
0.333 | D05PLH |  |
0.261 | ||
| ENC000833 |  |
0.327 | D0ZK8H |  |
0.250 | ||
| ENC000382 |  |
0.326 | D0I5HV |  |
0.247 | ||
| ENC004217 |  |
0.326 | D0O5NK |  |
0.238 | ||
| ENC004961 |  |
0.323 | D0X4FM |  |
0.223 | ||
| ENC000234 |  |
0.320 | D0OL6O |  |
0.222 | ||